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

C22H27N3O6S — CID 46291611

IUPAC5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
SMILESCCOC(=O)N1CCN(c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2C(=O)O)CC1
InChIInChI=1S/C22H27N3O6S/c1-4-31-22(28)25-11-9-24(10-12-25)19-8-7-17(14-18(19)21(26)27)23-32(29,30)20-13-15(2)5-6-16(20)3/h5-8,13-14,23H,4,9-12H2,1-3H3,(H,26,27)
InChIKeyLPHFKTXCVJYGIO-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.08
Rot. Bonds6

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

5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid (PubChem CID 46291611) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
PubChem CID46291611
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
SMILESCCOC(=O)N1CCN(c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2C(=O)O)CC1
InChIInChI=1S/C22H27N3O6S/c1-4-31-22(28)25-11-9-24(10-12-25)19-8-7-17(14-18(19)21(26)27)23-32(29,30)20-13-15(2)5-6-16(20)3/h5-8,13-14,23H,4,9-12H2,1-3H3,(H,26,27)
InChIKeyLPHFKTXCVJYGIO-UHFFFAOYSA-N
XLogP3.08
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766053
2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766120
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887912
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766196
ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 35743469
N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 92895458
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766347
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766248
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055189

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid?
The IUPAC name of 5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid (CID 46291611) is 5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid is CCOC(=O)N1CCN(c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2C(=O)O)CC1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid?
The InChIKey is LPHFKTXCVJYGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-4-31-22(28)25-11-9-24(10-12-25)19-8-7-17(14-18(19)21(26)27)23-32(29,30)20-13-15(2)5-6-16(20)3/h5-8,13-14,23H,4,9-12H2,1-3H3,(H,26,27).
What are the key properties of 5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid?
5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid has a molecular weight of 461.54 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46291611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).