4-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-3-methyl-benzoic acid

Systemtic Name: 4-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-3-methyl-benzoic acid Openeye Name: 4-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-3-methyl-benzoic acid CAS Name: 4-[[(E)-3-[4-(1-azepanylsulfonyl)phenyl]-1-oxoprop-2-enyl]amino]-3-methylbenzoic acid IUPAC Name: 4-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-3-methylbenzoic acid Traditional Name: 4-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]acryloyl]amino]-3-methyl-benzoic acid Formula: C23H26N2O5S MolecularWeight: 442.52794

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)O)NC(=O)C=CC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O)NC(=O)/C=C/C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C23H26N2O5S/c1-17-16-19(23(27)28)9-12-21(17)24-22(26)13-8-18-6-10-20(11-7-18)31(29,30)25-14-4-2-3-5-15-25/h6-13,16H,2-5,14-15H2,1H3,(H,24,26)(H,27,28)/b13-8+