1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C26H24N2O4S — CID 59807673

IUPAC1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccccc1-c1cccc(O)c1
InChIInChI=1S/C26H24N2O4S/c1-17-15-24(26(30)27-20-11-13-22(14-12-20)33(3,31)32)18(2)28(17)25-10-5-4-9-23(25)19-7-6-8-21(29)16-19/h4-16,29H,1-3H3,(H,27,30)
InChIKeyLNIKFZPOMZGUHH-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.12
Rot. Bonds5

About 1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 59807673) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID59807673
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccccc1-c1cccc(O)c1
InChIInChI=1S/C26H24N2O4S/c1-17-15-24(26(30)27-20-11-13-22(14-12-20)33(3,31)32)18(2)28(17)25-10-5-4-9-23(25)19-7-6-8-21(29)16-19/h4-16,29H,1-3H3,(H,27,30)
InChIKeyLNIKFZPOMZGUHH-UHFFFAOYSA-N
XLogP5.12
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.12
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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Related Compounds

2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123536
4-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 107671551
2-hydroxy-3-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 29268979
N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808088
1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 141134013
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide
CID 67409088
1-(2-fluorophenyl)-2,5-dimethyl-N-[4-[(S)-methylsulfinyl]phenyl]pyrrole-3-carboxamide
CID 100624803
2-bromo-5-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 81003356
1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45279096
2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 2423054

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 59807673) is 1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccccc1-c1cccc(O)c1.
What is the InChIKey of 1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is LNIKFZPOMZGUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-17-15-24(26(30)27-20-11-13-22(14-12-20)33(3,31)32)18(2)28(17)25-10-5-4-9-23(25)19-7-6-8-21(29)16-19/h4-16,29H,1-3H3,(H,27,30).
What are the key properties of 1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 59807673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).