5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C24H31N3O4S — CID 92887972

IUPAC5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1
InChIInChI=1S/C24H31N3O4S/c1-18-6-9-21(10-7-18)32(30,31)25-20-8-11-23(22(15-20)24(28)29)27-14-4-5-19(17-27)16-26-12-2-3-13-26/h6-11,15,19,25H,2-5,12-14,16-17H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyKXGCTOKUELIDDY-IBGZPJMESA-N
MW457.60 g/mol
LogP3.81
Rot. Bonds7

About 5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 92887972) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
PubChem CID92887972
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1
InChIInChI=1S/C24H31N3O4S/c1-18-6-9-21(10-7-18)32(30,31)25-20-8-11-23(22(15-20)24(28)29)27-14-4-5-19(17-27)16-26-12-2-3-13-26/h6-11,15,19,25H,2-5,12-14,16-17H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyKXGCTOKUELIDDY-IBGZPJMESA-N
XLogP3.81
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]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-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 50766893
5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92866700
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887985
5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887967
2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 92888009
5-(ethylsulfonylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887970
5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055497
5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887974
5-[(4-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055509
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887999
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887995

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 92887972) is 5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The InChIKey is KXGCTOKUELIDDY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-18-6-9-21(10-7-18)32(30,31)25-20-8-11-23(22(15-20)24(28)29)27-14-4-5-19(17-27)16-26-12-2-3-13-26/h6-11,15,19,25H,2-5,12-14,16-17H2,1H3,(H,28,29)/t19-/m0/s1.
What are the key properties of 5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 457.60 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 92887972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).