8012-9916 Screening compound: 1-[(4-chloro-3-methoxyphenyl)sulfonyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,3-benzimidazol-2-yl 4-chloro-3-methoxy-1-benzenesulfonate

8012-9916 Screening compound: 1-[(4-chloro-3-methoxyphenyl)sulfonyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,3-benzimidazol-2-yl 4-chloro-3-methoxy-1-benzenesulfonate
8012-9916 Screening compound: 1-[(4-chloro-3-methoxyphenyl)sulfonyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,3-benzimidazol-2-yl 4-chloro-3-methoxy-1-benzenesulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9916
1-[(4-chloro-3-methoxyphenyl)sulfonyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,3-benzimidazol-2-yl 4-chloro-3-methoxy-1-benzenesulfonate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8012-9916

Molecular Formula

C28H21Cl2F3N2O7S2 (C28 H21 Cl2 F3 N2 O7 S2)

Compound Name

1-[(4-chloro-3-methoxyphenyl)sulfonyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,3-benzimidazol-2-yl 4-chloro-3-methoxy-1-benzenesulfonate

IUPAC name

1-(4-chloro-3-methoxybenzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]-23-dihydro-1H-13-benzodiazol-2-yl 4-chloro-3-methoxybenzene-1-sulfonate

SMILES

COc(cc(cc1)S(N2c(cccc3)c3NC2(c2ccc(C(F)(F)F)cc2)OS(c(cc2)cc(OC)c2Cl)(=O)=O)(=O)=O)c1Cl

InChI

InChI=1S/C28H21Cl2F3N2O7S2/c1-40-25-15-19(11-13-21(25)29)43(36,37)35-24-6-4-3-5-23(24)34-28(35,18-9-7-17(8-10-18)27(31,32)33)42-44(38,39)20-12-14-22(30)26(16-20)41-2/h3-16,34H,1-2H3/t28-/m0/s1

InChI Key

LXLBGMZSUBWFJD-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD03408177

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

689.52

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

7.032

Distribution Coefficient, logD

7.032

Water Solubility, LogSw

-6.64

Polar Surface Area

95.742

Acid Dissociation Constant (pKa)

15.36

Base Dissociation Constant (pKb)

-6.80

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.29

8012-9916 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-9916 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9916?
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What is the minimum amount of 8012-9916 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9916
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9916
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8012-9916 available by request