2-{4-[(4-methylbenzene-1-sulfonyl)imino]-1,3,5-triazinan-1-yl}ethyl 4-nitrobenzoate
Chemical Structure Depiction of
2-{4-[(4-methylbenzene-1-sulfonyl)imino]-1,3,5-triazinan-1-yl}ethyl 4-nitrobenzoate
2-{4-[(4-methylbenzene-1-sulfonyl)imino]-1,3,5-triazinan-1-yl}ethyl 4-nitrobenzoate
Compound characteristics
Compound ID: | 5044-0004 |
Compound Name: | 2-{4-[(4-methylbenzene-1-sulfonyl)imino]-1,3,5-triazinan-1-yl}ethyl 4-nitrobenzoate |
Molecular Weight: | 447.47 |
Molecular Formula: | C19 H21 N5 O6 S |
Smiles: | Cc1ccc(cc1)S(N=C1NCN(CCOC(c2ccc(cc2)[N+]([O-])=O)=O)CN1)(=O)=O |
Stereo: | ACHIRAL |
logP: | 2.6645 |
logD: | 2.6184 |
logSw: | -3.0993 |
Hydrogen bond acceptors count: | 13 |
Hydrogen bond donors count: | 2 |
Polar surface area: | 118.135 |
InChI Key: | MWFHOPOOFHCROR-UHFFFAOYSA-N |