2-[2-(azepan-1-ylsulfonyl)ethyl-(pyridin-2-ylmethyl)carbamoyl]benzoic acid

Systemtic Name: 2-[2-(azepan-1-ylsulfonyl)ethyl-(pyridin-2-ylmethyl)carbamoyl]benzoic acid Openeye Name: 2-[2-(azepan-1-ylsulfonyl)ethyl-(2-pyridylmethyl)carbamoyl]benzoic acid CAS Name: 2-[[2-(1-azepanylsulfonyl)ethyl-(2-pyridinylmethyl)amino]-oxomethyl]benzoic acid IUPAC Name: 2-[2-(azepan-1-ylsulfonyl)ethyl-(pyridin-2-ylmethyl)carbamoyl]benzoic acid Traditional Name: 2-[2-(azepan-1-ylsulfonyl)ethyl-(2-pyridylmethyl)carbamoyl]benzoic acid Formula: C22H27N3O5S MolecularWeight: 445.53188

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)CCN(CC2=CC=CC=N2)C(=O)C3=CC=CC=C3C(=O)O

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)CCN(CC2=CC=CC=N2)C(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C22H27N3O5S/c26-21(19-10-3-4-11-20(19)22(27)28)24(17-18-9-5-6-12-23-18)15-16-31(29,30)25-13-7-1-2-8-14-25/h3-6,9-12H,1-2,7-8,13-17H2,(H,27,28)