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

Systemtic Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-benzoic acid Openeye Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-5-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-benzoic acid CAS Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-5-[(4-methyl-1-piperazinyl)methyl]-3-phenylbenzoic acid IUPAC Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-5-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzoic acid Traditional Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-5-[(4-methylpiperazino)methyl]-3-phenyl-benzoic acid Formula: C30H33N3O5S MolecularWeight: 547.66512

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2=C(C=C(C=C2C3=CC=CC=C3)CN4CCN(CC4)C)C(=O)O

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2=C(C=C(C=C2C3=CC=CC=C3)CN4CCN(CC4)C)C(=O)O

InChI

InChI=1S/C30H33N3O5S/c1-4-5-19-38-25-11-13-26(14-12-25)39(36,37)32(3)29-27(24-9-7-6-8-10-24)20-23(21-28(29)30(34)35)22-33-17-15-31(2)16-18-33/h6-14,20-21H,15-19,22H2,1-3H3,(H,34,35)