1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide

C17H21FN2O3S — CID 167902948

IUPAC1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCCn1c(C)cc(C(=O)NS(=O)(=O)Cc2ccc(F)cc2C)c1C
InChIInChI=1S/C17H21FN2O3S/c1-5-20-12(3)9-16(13(20)4)17(21)19-24(22,23)10-14-6-7-15(18)8-11(14)2/h6-9H,5,10H2,1-4H3,(H,19,21)
InChIKeyKNNBLQMUHDXLIH-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.83
Rot. Bonds5

About 1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide

1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 167902948) has the molecular formula C17H21FN2O3S and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID167902948
Molecular FormulaC17H21FN2O3S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC Name1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCCn1c(C)cc(C(=O)NS(=O)(=O)Cc2ccc(F)cc2C)c1C
InChIInChI=1S/C17H21FN2O3S/c1-5-20-12(3)9-16(13(20)4)17(21)19-24(22,23)10-14-6-7-15(18)8-11(14)2/h6-9H,5,10H2,1-4H3,(H,19,21)
InChIKeyKNNBLQMUHDXLIH-UHFFFAOYSA-N
XLogP2.83
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide (CID 167902948) is 1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide is CCn1c(C)cc(C(=O)NS(=O)(=O)Cc2ccc(F)cc2C)c1C.
What is the InChIKey of 1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is KNNBLQMUHDXLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3S/c1-5-20-12(3)9-16(13(20)4)17(21)19-24(22,23)10-14-6-7-15(18)8-11(14)2/h6-9H,5,10H2,1-4H3,(H,19,21).
What are the key properties of 1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide?
1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-fluoro-2-methylphenyl)methylsulfonyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 167902948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).