2-[2-[[4-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid

Systemtic Name: 2-[2-[[4-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid Openeye Name: 2-[2-[4-(azepan-1-ylsulfonyl)anilino]-2-oxo-ethyl]sulfanylpyridine-3-carboxylic acid CAS Name: 2-[[2-[4-(1-azepanylsulfonyl)anilino]-2-oxoethyl]thio]-3-pyridinecarboxylic acid IUPAC Name: 2-[2-[4-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid Traditional Name: 2-[[2-[4-(azepan-1-ylsulfonyl)anilino]-2-keto-ethyl]thio]nicotinic acid Formula: C20H23N3O5S2 MolecularWeight: 449.54372

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CSC3=C(C=CC=N3)C(=O)O

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CSC3=C(C=CC=N3)C(=O)O

InChI

InChI=1S/C20H23N3O5S2/c24-18(14-29-19-17(20(25)26)6-5-11-21-19)22-15-7-9-16(10-8-15)30(27,28)23-12-3-1-2-4-13-23/h5-11H,1-4,12-14H2,(H,22,24)(H,25,26)