2-{4-[(butane-1-sulfonyl)imino]-1,3,5-triazinan-1-yl}ethyl 4-nitrobenzoate
Chemical Structure Depiction of
2-{4-[(butane-1-sulfonyl)imino]-1,3,5-triazinan-1-yl}ethyl 4-nitrobenzoate
2-{4-[(butane-1-sulfonyl)imino]-1,3,5-triazinan-1-yl}ethyl 4-nitrobenzoate
Compound characteristics
| Compound ID: | 5044-0012 |
| Compound Name: | 2-{4-[(butane-1-sulfonyl)imino]-1,3,5-triazinan-1-yl}ethyl 4-nitrobenzoate |
| Molecular Weight: | 413.45 |
| Molecular Formula: | C16 H23 N5 O6 S |
| Smiles: | CCCCS(N=C1NCN(CCOC(c2ccc(cc2)[N+]([O-])=O)=O)CN1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.7825 |
| logD: | 1.4952 |
| logSw: | -2.5446 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 120.033 |
| InChI Key: | ULKLENXOPXDJHG-UHFFFAOYSA-N |