5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid

C18H20N2O4S — CID 169370562

IUPAC5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H20N2O4S/c1-13-4-7-15(8-5-13)25(23,24)19-14-6-9-17(16(12-14)18(21)22)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11H2,1H3,(H,21,22)
InChIKeyIDTPTBVEKGSRHJ-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.09
Rot. Bonds5

About 5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid

5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 169370562) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
PubChem CID169370562
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H20N2O4S/c1-13-4-7-15(8-5-13)25(23,24)19-14-6-9-17(16(12-14)18(21)22)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11H2,1H3,(H,21,22)
InChIKeyIDTPTBVEKGSRHJ-UHFFFAOYSA-N
XLogP3.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766095
5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887972
2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055154
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766217
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766785
5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
CID 153184017
5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 50766256
N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 42679055
2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055335
2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46292237

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid (CID 169370562) is 5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is IDTPTBVEKGSRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-13-4-7-15(8-5-13)25(23,24)19-14-6-9-17(16(12-14)18(21)22)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11H2,1H3,(H,21,22).
What are the key properties of 5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid?
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 360.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 169370562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).