1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide

C15H15N3O3S — CID 146154363

IUPAC1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C15H15N3O3S/c1-10-8-14(15(19)17-22(3,20)21)11(2)18(10)13-6-4-12(9-16)5-7-13/h4-8H,1-3H3,(H,17,19)
InChIKeyWDYHYVWBJXHVJV-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.66
Rot. Bonds3

About 1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide

1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide (PubChem CID 146154363) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
PubChem CID146154363
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C15H15N3O3S/c1-10-8-14(15(19)17-22(3,20)21)11(2)18(10)13-6-4-12(9-16)5-7-13/h4-8H,1-3H3,(H,17,19)
InChIKeyWDYHYVWBJXHVJV-UHFFFAOYSA-N
XLogP1.66
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-methylsulfonylbenzamide
CID 47232721
4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 41388627
N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 26775683
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile
CID 153386821
4-[2,5-dimethyl-3-[3-(oxolan-3-yl)azetidine-1-carbonyl]pyrrol-1-yl]benzonitrile
CID 154755285
2,5-dimethyl-N-methylsulfonyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 146154693
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium
CID 153386899
1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide
CID 52711613

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide?
The IUPAC name of 1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide (CID 146154363) is 1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide?
The canonical SMILES for 1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide is Cc1cc(C(=O)NS(C)(=O)=O)c(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide?
The InChIKey is WDYHYVWBJXHVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-10-8-14(15(19)17-22(3,20)21)11(2)18(10)13-6-4-12(9-16)5-7-13/h4-8H,1-3H3,(H,17,19).
What are the key properties of 1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide?
1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 146154363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).