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

C21H26N2O4S — CID 46325343

IUPAC2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2C(=O)O)cc1
InChIInChI=1S/C21H26N2O4S/c1-15(2)13-16-5-8-18(9-6-16)28(26,27)22-20-10-7-17(14-19(20)21(24)25)23-11-3-4-12-23/h5-10,14-15,22H,3-4,11-13H2,1-2H3,(H,24,25)
InChIKeyHQXREWQKCQULGX-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.98
Rot. Bonds7

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

2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid (PubChem CID 46325343) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
PubChem CID46325343
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2C(=O)O)cc1
InChIInChI=1S/C21H26N2O4S/c1-15(2)13-16-5-8-18(9-6-16)28(26,27)22-20-10-7-17(14-19(20)21(24)25)23-11-3-4-12-23/h5-10,14-15,22H,3-4,11-13H2,1-2H3,(H,24,25)
InChIKeyHQXREWQKCQULGX-UHFFFAOYSA-N
XLogP3.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic 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-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46325342
5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057807
5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057862
5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 46325331
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057681
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
2-[(4-ethoxyphenyl)sulfonylamino]-5-morpholin-4-ylbenzoic acid
CID 46325373
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46325313
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46291741
2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781011

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid (CID 46325343) is 2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid is CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid?
The InChIKey is HQXREWQKCQULGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15(2)13-16-5-8-18(9-6-16)28(26,27)22-20-10-7-17(14-19(20)21(24)25)23-11-3-4-12-23/h5-10,14-15,22H,3-4,11-13H2,1-2H3,(H,24,25).
What are the key properties of 2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid?
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid has a molecular weight of 402.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 46325343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).