2-azanyl-5-(4-but-2-ynoxyphenyl)sulfonyl-4-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid

Systemtic Name: 2-azanyl-5-(4-but-2-ynoxyphenyl)sulfonyl-4-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid Openeye Name: 2-amino-5-(4-but-2-ynoxyphenyl)sulfonyl-4-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid CAS Name: 2-amino-5-(4-but-2-ynoxyphenyl)sulfonyl-4-methyl-3-[(4-methyl-1-piperazinyl)methyl]benzoic acid IUPAC Name: 2-amino-5-(4-but-2-ynoxyphenyl)sulfonyl-4-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid Traditional Name: 2-amino-5-(4-but-2-ynoxyphenyl)sulfonyl-4-methyl-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)C2=C(C(=C(C(=C2)C(=O)O)N)CN3CCN(CC3)C)C

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)C2=C(C(=C(C(=C2)C(=O)O)N)CN3CCN(CC3)C)C

InChI

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