[3-[[(4-acetamidophenyl)sulfonyl-butan-2-yl-amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[(4-acetamidophenyl)sulfonyl-butan-2-yl-amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[(4-acetamidophenyl)sulfonyl-sec-butyl-amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[(4-acetamidophenyl)sulfonyl-sec-butyl-amino]methyl]phenyl] ester Formula: C21H28N2O6S2 MolecularWeight: 468.58682

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C

Isomeric SMILES

CCC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C

InChI

InChI=1S/C21H28N2O6S2/c1-5-16(3)23(15-18-8-7-9-20(14-18)29-30(25,26)6-2)31(27,28)21-12-10-19(11-13-21)22-17(4)24/h7-14,16H,5-6,15H2,1-4H3,(H,22,24)