3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide

C18H16N4O2S — CID 39330963

IUPAC3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide
SMILESCc1cc(C)n(-c2ccccc2NS(=O)(=O)c2cccc(C#N)c2)n1
InChIInChI=1S/C18H16N4O2S/c1-13-10-14(2)22(20-13)18-9-4-3-8-17(18)21-25(23,24)16-7-5-6-15(11-16)12-19/h3-11,21H,1-2H3
InChIKeyURJSAMMCGVQLTQ-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.16
Rot. Bonds4

About 3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide

3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide (PubChem CID 39330963) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide
PubChem CID39330963
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide
SMILESCc1cc(C)n(-c2ccccc2NS(=O)(=O)c2cccc(C#N)c2)n1
InChIInChI=1S/C18H16N4O2S/c1-13-10-14(2)22(20-13)18-9-4-3-8-17(18)21-25(23,24)16-7-5-6-15(11-16)12-19/h3-11,21H,1-2H3
InChIKeyURJSAMMCGVQLTQ-UHFFFAOYSA-N
XLogP3.16
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide (CID 39330963) is 3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide is Cc1cc(C)n(-c2ccccc2NS(=O)(=O)c2cccc(C#N)c2)n1.
What is the InChIKey of 3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide?
The InChIKey is URJSAMMCGVQLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-13-10-14(2)22(20-13)18-9-4-3-8-17(18)21-25(23,24)16-7-5-6-15(11-16)12-19/h3-11,21H,1-2H3.
What are the key properties of 3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide?
3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide has a molecular weight of 352.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 39330963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).