[4-chloranyl-2-[[3-methylbutanoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

Systemtic Name: [4-chloranyl-2-[[3-methylbutanoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate Openeye Name: [4-chloro-2-[[3-methylbutanoyl(tetrahydrofuran-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate CAS Name: 4-acetamidobenzenesulfonic acid [4-chloro-2-[[(3-methyl-1-oxobutyl)-(2-oxolanylmethyl)amino]methyl]phenyl] ester IUPAC Name: [4-chloro-2-[[3-methylbutanoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate Traditional Name: 4-acetamidobenzenesulfonic acid [4-chloro-2-[[isovaleryl(tetrahydrofurfuryl)amino]methyl]phenyl] ester Formula: C25H31ClN2O6S MolecularWeight: 523.04144

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)N(CC1CCCO1)CC2=C(C=CC(=C2)Cl)OS(=O)(=O)C3=CC=C(C=C3)NC(=O)C

Isomeric SMILES

CC(C)CC(=O)N(CC1CCCO1)CC2=C(C=CC(=C2)Cl)OS(=O)(=O)C3=CC=C(C=C3)NC(=O)C

InChI

InChI=1S/C25H31ClN2O6S/c1-17(2)13-25(30)28(16-22-5-4-12-33-22)15-19-14-20(26)6-11-24(19)34-35(31,32)23-9-7-21(8-10-23)27-18(3)29/h6-11,14,17,22H,4-5,12-13,15-16H2,1-3H3,(H,27,29)