2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid

Systemtic Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid Openeye Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid CAS Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-3-[(4-methyl-1-piperazinyl)methyl]benzoic acid IUPAC Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid Traditional Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazino)methyl]benzoic acid Formula: C24H29N3O5S MolecularWeight: 471.56916

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2=C(C=CC=C2CN3CCN(CC3)C)C(=O)O

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2=C(C=CC=C2CN3CCN(CC3)C)C(=O)O

InChI

InChI=1S/C24H29N3O5S/c1-4-5-17-32-20-9-11-21(12-10-20)33(30,31)26(3)23-19(7-6-8-22(23)24(28)29)18-27-15-13-25(2)14-16-27/h6-12H,13-18H2,1-3H3,(H,28,29)