4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide

C13H14N4O2S — CID 115990135

IUPAC4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nn(C)cc1CNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H14N4O2S/c1-10-12(9-17(2)16-10)8-15-20(18,19)13-5-3-11(7-14)4-6-13/h3-6,9,15H,8H2,1-2H3
InChIKeySJHGSQDTVLKKNK-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.08
Rot. Bonds4

About 4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide

4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 115990135) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID115990135
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nn(C)cc1CNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H14N4O2S/c1-10-12(9-17(2)16-10)8-15-20(18,19)13-5-3-11(7-14)4-6-13/h3-6,9,15H,8H2,1-2H3
InChIKeySJHGSQDTVLKKNK-UHFFFAOYSA-N
XLogP1.08
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide (CID 115990135) is 4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide is Cc1nn(C)cc1CNS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is SJHGSQDTVLKKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-10-12(9-17(2)16-10)8-15-20(18,19)13-5-3-11(7-14)4-6-13/h3-6,9,15H,8H2,1-2H3.
What are the key properties of 4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 290.35 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 115990135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).