2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid

C14H15NO4S — CID 10589806

IUPAC2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc(C(C)C(=O)O)c2)cc1
InChIInChI=1S/C14H15NO4S/c1-10-3-5-13(6-4-10)20(18,19)15-8-7-12(9-15)11(2)14(16)17/h3-9,11H,1-2H3,(H,16,17)
InChIKeyCGOGEJGFJMWTDB-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.22
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid

2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid (PubChem CID 10589806) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid
PubChem CID10589806
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc(C(C)C(=O)O)c2)cc1
InChIInChI=1S/C14H15NO4S/c1-10-3-5-13(6-4-10)20(18,19)15-8-7-12(9-15)11(2)14(16)17/h3-9,11H,1-2H3,(H,16,17)
InChIKeyCGOGEJGFJMWTDB-UHFFFAOYSA-N
XLogP2.22
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propan-1-ol
CID 10378883
3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119221019
1-(4-methylphenyl)sulfonylpyrrole-3-sulfonyl chloride
CID 86232436
N-[2-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120830377
2-(1-methylpyrrol-3-yl)propanoic acid
CID 82280163
N-[(2R)-1-methoxypropan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 95305472
2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119199273
[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-thiophen-3-ylmethanone
CID 74888827
(E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
CID 11558345
3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole
CID 139226054
N-[(2R)-2-(ethylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120652815
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid (CID 10589806) is 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid is Cc1ccc(S(=O)(=O)n2ccc(C(C)C(=O)O)c2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid?
The InChIKey is CGOGEJGFJMWTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-10-3-5-13(6-4-10)20(18,19)15-8-7-12(9-15)11(2)14(16)17/h3-9,11H,1-2H3,(H,16,17).
What are the key properties of 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid?
2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid is sourced from PubChem (CID 10589806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).