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

Systemtic Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-benzoic acid Openeye Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-benzoic acid CAS Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-3-[(4-methyl-1-piperazinyl)methyl]-5-phenylbenzoic acid IUPAC Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid Traditional Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazino)methyl]-5-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=C2CN3CCN(CC3)C)C4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2=C(C=C(C=C2CN3CCN(CC3)C)C4=CC=CC=C4)C(=O)O

InChI

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