3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C13H13FN4O2S — CID 63239128

IUPAC3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H13FN4O2S/c1-17-8-10(7-16-17)9-18(2)21(19,20)12-3-4-13(14)11(5-12)6-15/h3-5,7-8H,9H2,1-2H3
InChIKeyCXXRGLPGHHCKRC-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.25
Rot. Bonds4

About 3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 63239128) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID63239128
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC Name3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H13FN4O2S/c1-17-8-10(7-16-17)9-18(2)21(19,20)12-3-4-13(14)11(5-12)6-15/h3-5,7-8H,9H2,1-2H3
InChIKeyCXXRGLPGHHCKRC-UHFFFAOYSA-N
XLogP1.25
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 63239128) is 3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is CN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is CXXRGLPGHHCKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c1-17-8-10(7-16-17)9-18(2)21(19,20)12-3-4-13(14)11(5-12)6-15/h3-5,7-8H,9H2,1-2H3.
What are the key properties of 3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 308.34 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 63239128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).