5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid

C27H31N3O4S — CID 46325240

IUPAC5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cccc(N2CCN(c3ccc(NS(=O)(=O)c4c(C)cc(C)cc4C)c(C(=O)O)c3)CC2)c1
InChIInChI=1S/C27H31N3O4S/c1-18-6-5-7-22(16-18)29-10-12-30(13-11-29)23-8-9-25(24(17-23)27(31)32)28-35(33,34)26-20(3)14-19(2)15-21(26)4/h5-9,14-17,28H,10-13H2,1-4H3,(H,31,32)
InChIKeyGMPAXCWSGZRYTC-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.75
Rot. Bonds6

About 5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid

5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 46325240) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
PubChem CID46325240
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cccc(N2CCN(c3ccc(NS(=O)(=O)c4c(C)cc(C)cc4C)c(C(=O)O)c3)CC2)c1
InChIInChI=1S/C27H31N3O4S/c1-18-6-5-7-22(16-18)29-10-12-30(13-11-29)23-8-9-25(24(17-23)27(31)32)28-35(33,34)26-20(3)14-19(2)15-21(26)4/h5-9,14-17,28H,10-13H2,1-4H3,(H,31,32)
InChIKeyGMPAXCWSGZRYTC-UHFFFAOYSA-N
XLogP4.75
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057888
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057883
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46325313
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid
CID 50781041
2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057681
2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 46325375
2-[[2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378591
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325325
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057862

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid (CID 46325240) is 5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid is Cc1cccc(N2CCN(c3ccc(NS(=O)(=O)c4c(C)cc(C)cc4C)c(C(=O)O)c3)CC2)c1.
What is the InChIKey of 5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is GMPAXCWSGZRYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-18-6-5-7-22(16-18)29-10-12-30(13-11-29)23-8-9-25(24(17-23)27(31)32)28-35(33,34)26-20(3)14-19(2)15-21(26)4/h5-9,14-17,28H,10-13H2,1-4H3,(H,31,32).
What are the key properties of 5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid has a molecular weight of 493.63 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46325240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).