[4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 3,4-dihydro-1H-isoquinoline-2-sulfonate

Systemtic Name: [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 3,4-dihydro-1H-isoquinoline-2-sulfonate Openeye Name: [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 3,4-dihydro-1H-isoquinoline-2-sulfonate CAS Name: 3,4-dihydro-1H-isoquinoline-2-sulfonic acid [4-[[(2,5-dimethyl-1-pyrrolyl)amino]-oxomethyl]phenyl] ester IUPAC Name: [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 3,4-dihydro-1H-isoquinoline-2-sulfonate Traditional Name: 3,4-dihydro-1H-isoquinoline-2-sulfonic acid [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] ester Formula: C22H23N3O4S MolecularWeight: 425.50072

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(N1NC(=O)C2=CC=C(C=C2)OS(=O)(=O)N3CCC4=CC=CC=C4C3)C

Isomeric SMILES

CC1=CC=C(N1NC(=O)C2=CC=C(C=C2)OS(=O)(=O)N3CCC4=CC=CC=C4C3)C

InChI

InChI=1S/C22H23N3O4S/c1-16-7-8-17(2)25(16)23-22(26)19-9-11-21(12-10-19)29-30(27,28)24-14-13-18-5-3-4-6-20(18)15-24/h3-12H,13-15H2,1-2H3,(H,23,26)