2-[2-methyl-5-[(4-pyridin-4-yl-1,4-diazepan-1-yl)sulfonyl]phenyl]ethanoic acid

Systemtic Name: 2-[2-methyl-5-[(4-pyridin-4-yl-1,4-diazepan-1-yl)sulfonyl]phenyl]ethanoic acid Openeye Name: 2-[2-methyl-5-[[4-(4-pyridyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetic acid CAS Name: 2-[2-methyl-5-[(4-pyridin-4-yl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetic acid IUPAC Name: 2-[2-methyl-5-[(4-pyridin-4-yl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetic acid Traditional Name: 2-[2-methyl-5-[[4-(4-pyridyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetic acid Formula: C19H23N3O4S MolecularWeight: 389.46862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=CC=NC=C3)CC(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=CC=NC=C3)CC(=O)O

InChI

InChI=1S/C19H23N3O4S/c1-15-3-4-18(13-16(15)14-19(23)24)27(25,26)22-10-2-9-21(11-12-22)17-5-7-20-8-6-17/h3-8,13H,2,9-12,14H2,1H3,(H,23,24)