2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid

C17H21NO4S — CID 57041308

IUPAC2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid
SMILESCCCCC(C(=O)O)(c1ccc[nH]1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO4S/c1-3-4-11-17(16(19)20,15-6-5-12-18-15)23(21,22)14-9-7-13(2)8-10-14/h5-10,12,18H,3-4,11H2,1-2H3,(H,19,20)
InChIKeyIRDPOUOTKXVULD-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.27
Rot. Bonds7

About 2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid

2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid (PubChem CID 57041308) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid
PubChem CID57041308
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid
SMILESCCCCC(C(=O)O)(c1ccc[nH]1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO4S/c1-3-4-11-17(16(19)20,15-6-5-12-18-15)23(21,22)14-9-7-13(2)8-10-14/h5-10,12,18H,3-4,11H2,1-2H3,(H,19,20)
InChIKeyIRDPOUOTKXVULD-UHFFFAOYSA-N
XLogP3.27
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic 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

2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 21699964
1-Tosyl-octadecanoylpyrrole
CID 129783084
Methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate
CID 11011831
2-(4-Methylphenyl)sulfonyl-8-pyridin-2-yloctanoic acid
CID 20041538
8-(4-Ethyl-2-pyridinyl)-2-(4-methylphenyl)sulfonyloctanoic acid
CID 20041553
2-[1-Methyl-5-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-2-yl]acetic acid
CID 20061693
2-[5-(4-methylphenyl)sulfanyl-1H-pyrrol-2-yl]acetic acid
CID 20400912
2-[5-(4-methylphenyl)sulfanyl-1H-pyrrol-3-yl]acetic acid
CID 20401144
methyl 2-[2-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]acetate
CID 53913757
2-[1-Methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid
CID 54257544
methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate
CID 56984779
2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
CID 57015894

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid (CID 57041308) is 2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid is CCCCC(C(=O)O)(c1ccc[nH]1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid?
The InChIKey is IRDPOUOTKXVULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-3-4-11-17(16(19)20,15-6-5-12-18-15)23(21,22)14-9-7-13(2)8-10-14/h5-10,12,18H,3-4,11H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid?
2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid has a molecular weight of 335.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)hexanoic acid is sourced from PubChem (CID 57041308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).