[Synonyms]
Oprea1_271438
Oprea1_762800
BAS 02809899
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 2-[(3-chloro-2-methylphenyl)-phenylsulfonylamino]-N-(pyridin-2-ylmethyl)
acetamide
Canonical SMILES: CC1=C(C=CC=C1Cl)N(CC(=O)NCC2=CC=CC=N2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1/C21H20ClN3O3S/c1-16-19(22)11-7-12-20(16)25(29(27,
28)18-9-3-2-4-10-18)15-21(26)24-14-17-8-5-6-13-23-17/h2-13H,14-15H2,1H3,
(H,24,26)/f/h24H
Oprea1_271438
Oprea1_762800
BAS 02809899
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 429.9198 [g/mol] |
| Molecular Formula | C21H20ClN3O3S |
| XLogP | 3.8 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 5 |
| Rotatable Bond Count | 7 |
| Tautomer Count | 2 |
| Exact Mass | 429.09139 |
| MonoIsotopic Mass | 429.09139 |
| Topological Polar Surface Area | 79.4 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 634 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: 2-[(3-chloro-2-methylphenyl)-phenylsulfonylamino]-N-(pyridin-2-ylmethyl)
acetamide
Canonical SMILES: CC1=C(C=CC=C1Cl)N(CC(=O)NCC2=CC=CC=N2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1/C21H20ClN3O3S/c1-16-19(22)11-7-12-20(16)25(29(27,
28)18-9-3-2-4-10-18)15-21(26)24-14-17-8-5-6-13-23-17/h2-13H,14-15H2,1H3,
(H,24,26)/f/h24H
