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

C23H28N2O6S — CID 92887912

IUPAC5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2C(=O)O)C1
InChIInChI=1S/C23H28N2O6S/c1-4-31-23(28)17-6-5-11-25(14-17)20-9-8-18(13-19(20)22(26)27)24-32(29,30)21-10-7-15(2)12-16(21)3/h7-10,12-13,17,24H,4-6,11,14H2,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyYYAIRIXJTMUXAV-QGZVFWFLSA-N
MW460.55 g/mol
LogP3.58
Rot. Bonds7

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

5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid (PubChem CID 92887912) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
PubChem CID92887912
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2C(=O)O)C1
InChIInChI=1S/C23H28N2O6S/c1-4-31-23(28)17-6-5-11-25(14-17)20-9-8-18(13-19(20)22(26)27)24-32(29,30)21-10-7-15(2)12-16(21)3/h7-10,12-13,17,24H,4-6,11,14H2,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyYYAIRIXJTMUXAV-QGZVFWFLSA-N
XLogP3.58
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.58
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

5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 93055555
5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887916
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887909
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866678
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
5-[(2,4-dimethylphenyl)sulfonylamino]-6-(3-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53056762
2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 92888009
5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 46291611
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639
5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887972
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 50766555

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The IUPAC name of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid (CID 92887912) is 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid is CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2C(=O)O)C1.
What is the InChIKey of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The InChIKey is YYAIRIXJTMUXAV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-4-31-23(28)17-6-5-11-25(14-17)20-9-8-18(13-19(20)22(26)27)24-32(29,30)21-10-7-15(2)12-16(21)3/h7-10,12-13,17,24H,4-6,11,14H2,1-3H3,(H,26,27)/t17-/m1/s1.
What are the key properties of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid has a molecular weight of 460.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 92887912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).