3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid

C15H16N2O5S — CID 78320918

IUPAC3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)O)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C15H16N2O5S/c1-9-4-5-10(2)17(9)13-8-11(15(19)20)6-7-12(13)14(18)16-23(3,21)22/h4-8H,1-3H3,(H,16,18)(H,19,20)
InChIKeyGYMKRRPZHDOIEE-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.48
Rot. Bonds4

About 3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid

3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid (PubChem CID 78320918) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid
PubChem CID78320918
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)O)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C15H16N2O5S/c1-9-4-5-10(2)17(9)13-8-11(15(19)20)6-7-12(13)14(18)16-23(3,21)22/h4-8H,1-3H3,(H,16,18)(H,19,20)
InChIKeyGYMKRRPZHDOIEE-UHFFFAOYSA-N
XLogP1.48
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid (CID 78320918) is 3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)O)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid?
The InChIKey is GYMKRRPZHDOIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-9-4-5-10(2)17(9)13-8-11(15(19)20)6-7-12(13)14(18)16-23(3,21)22/h4-8H,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid?
3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid has a molecular weight of 336.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-4-(methylsulfonylcarbamoyl)benzoic acid is sourced from PubChem (CID 78320918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).