3-(4-methoxyphenyl)-N-methyl-3-(1H-pyrrol-3-ylsulfonyl)propan-1-amine; propanedioic acid

Systemtic Name: 3-(4-methoxyphenyl)-N-methyl-3-(1H-pyrrol-3-ylsulfonyl)propan-1-amine; propanedioic acid Openeye Name: malonic acid; 3-(4-methoxyphenyl)-N-methyl-3-(1H-pyrrol-3-ylsulfonyl)propan-1-amine CAS Name: 3-(4-methoxyphenyl)-N-methyl-3-(1H-pyrrol-3-ylsulfonyl)-1-propanamine; propanedioic acid IUPAC Name: 3-(4-methoxyphenyl)-N-methyl-3-(1H-pyrrol-3-ylsulfonyl)propan-1-amine; propanedioic acid Traditional Name: malonic acid; [3-(4-methoxyphenyl)-3-(1H-pyrrol-3-ylsulfonyl)propyl]-methyl-amine Formula: C18H24N2O7S MolecularWeight: 412.45736

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Descriptors Computed from Structure

Canonical SMILES:

CNCCC(C1=CC=C(C=C1)OC)S(=O)(=O)C2=CNC=C2.C(C(=O)O)C(=O)O

Isomeric SMILES

CNCCC(C1=CC=C(C=C1)OC)S(=O)(=O)C2=CNC=C2.C(C(=O)O)C(=O)O

InChI

InChI=1S/C15H20N2O3S.C3H4O4/c1-16-9-8-15(12-3-5-13(20-2)6-4-12)21(18,19)14-7-10-17-11-14;4-2(5)1-3(6)7/h3-7,10-11,15-17H,8-9H2,1-2H3;1H2,(H,4,5)(H,6,7)