1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

C24H27NO4S — CID 141134013

IUPAC1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1-c1cc(C(C)(C)C)cc(S(C)(=O)=O)c1
InChIInChI=1S/C24H27NO4S/c1-15-11-21(23(26)27)16(2)25(15)22-10-8-7-9-20(22)17-12-18(24(3,4)5)14-19(13-17)30(6,28)29/h7-14H,1-6H3,(H,26,27)
InChIKeyQNBJOPDOPVKWBI-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.16
Rot. Bonds4

About 1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 141134013) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID141134013
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1-c1cc(C(C)(C)C)cc(S(C)(=O)=O)c1
InChIInChI=1S/C24H27NO4S/c1-15-11-21(23(26)27)16(2)25(15)22-10-8-7-9-20(22)17-12-18(24(3,4)5)14-19(13-17)30(6,28)29/h7-14H,1-6H3,(H,26,27)
InChIKeyQNBJOPDOPVKWBI-UHFFFAOYSA-N
XLogP5.16
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 141134013) is 1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1ccccc1-c1cc(C(C)(C)C)cc(S(C)(=O)=O)c1.
What is the InChIKey of 1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is QNBJOPDOPVKWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-15-11-21(23(26)27)16(2)25(15)22-10-8-7-9-20(22)17-12-18(24(3,4)5)14-19(13-17)30(6,28)29/h7-14H,1-6H3,(H,26,27).
What are the key properties of 1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 425.55 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 141134013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).