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

C12H12N4O2S — CID 82872695

IUPAC3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCn1ccc(CNS(=O)(=O)c2cccc(C#N)c2)n1
InChIInChI=1S/C12H12N4O2S/c1-16-6-5-11(15-16)9-14-19(17,18)12-4-2-3-10(7-12)8-13/h2-7,14H,9H2,1H3
InChIKeyWKDGJHUHNVBVAP-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.77
Rot. Bonds4

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

3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide (PubChem CID 82872695) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
PubChem CID82872695
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCn1ccc(CNS(=O)(=O)c2cccc(C#N)c2)n1
InChIInChI=1S/C12H12N4O2S/c1-16-6-5-11(15-16)9-14-19(17,18)12-4-2-3-10(7-12)8-13/h2-7,14H,9H2,1H3
InChIKeyWKDGJHUHNVBVAP-UHFFFAOYSA-N
XLogP0.77
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82873625
3-amino-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82881991
3-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 103883848
3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872977
3-cyano-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 47405544
4-(aminomethyl)-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82882484
5-cyano-N-[(1-methylpyrazol-3-yl)methyl]thiophene-2-sulfonamide
CID 106268817
3-bromo-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 106546637
3-amino-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82881548
3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82872635
3-cyano-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232055
3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 3292896

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide (CID 82872695) is 3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide is Cn1ccc(CNS(=O)(=O)c2cccc(C#N)c2)n1.
What is the InChIKey of 3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is WKDGJHUHNVBVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-16-6-5-11(15-16)9-14-19(17,18)12-4-2-3-10(7-12)8-13/h2-7,14H,9H2,1H3.
What are the key properties of 3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 276.32 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 82872695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).