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

C27H31N3O4S — CID 46291639

IUPAC2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(C)c4C)CC3)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C27H31N3O4S/c1-18-8-11-26(20(3)16-18)35(33,34)28-22-9-10-25(23(17-22)27(31)32)30-14-12-29(13-15-30)24-7-5-6-19(2)21(24)4/h5-11,16-17,28H,12-15H2,1-4H3,(H,31,32)
InChIKeyGCUMAWPBTLGRHS-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.75
Rot. Bonds6

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

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 46291639) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
PubChem CID46291639
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(C)c4C)CC3)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C27H31N3O4S/c1-18-8-11-26(20(3)16-18)35(33,34)28-22-9-10-25(23(17-22)27(31)32)30-14-12-29(13-15-30)24-7-5-6-19(2)21(24)4/h5-11,16-17,28H,12-15H2,1-4H3,(H,31,32)
InChIKeyGCUMAWPBTLGRHS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766347
5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 46291611
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766053
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887912
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766307
2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766120
2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055335
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2114453
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298188
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766196
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766095

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid (CID 46291639) is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(C)c4C)CC3)c(C(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is GCUMAWPBTLGRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-18-8-11-26(20(3)16-18)35(33,34)28-22-9-10-25(23(17-22)27(31)32)30-14-12-29(13-15-30)24-7-5-6-19(2)21(24)4/h5-11,16-17,28H,12-15H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid?
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)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 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46291639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).