2-azanyl-4-(4-but-2-ynoxyphenyl)sulfonyl-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-benzoic acid

Systemtic Name: 2-azanyl-4-(4-but-2-ynoxyphenyl)sulfonyl-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-benzoic acid Openeye Name: 2-amino-4-(4-but-2-ynoxyphenyl)sulfonyl-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-benzoic acid CAS Name: 2-amino-4-(4-but-2-ynoxyphenyl)sulfonyl-6-methyl-5-[(4-methyl-1-piperazinyl)methyl]-3-phenylbenzoic acid IUPAC Name: 2-amino-4-(4-but-2-ynoxyphenyl)sulfonyl-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzoic acid Traditional Name: 2-amino-4-(4-but-2-ynoxyphenyl)sulfonyl-6-methyl-5-[(4-methylpiperazino)methyl]-3-phenyl-benzoic acid Formula: C30H33N3O5S MolecularWeight: 547.66512

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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