Molecule ID: 4553

IUPAC Name: N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide

Description: The molecule is a C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2. It has a role as a cyclooxygenase 2 inhibitor and an antineoplastic agent. It is a sulfonamide, an aromatic ether and a C-nitro compound. It derives from a 4-nitroaniline.

SMILES: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1

SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][C][C][C][C][C][Ring1][=Branch1]

InChI: InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 2.9