N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide

C12H12N4O2S — CID 47268104

IUPACN-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
SMILESCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C12H12N4O2S/c1-16(19(17,18)12-7-14-15-8-12)9-11-4-2-3-10(5-11)6-13/h2-5,7-8H,9H2,1H3,(H,14,15)
InChIKeyLLTLGFYBMZGQMT-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.10
Rot. Bonds4

About N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide

N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 47268104) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
PubChem CID47268104
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC NameN-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
SMILESCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C12H12N4O2S/c1-16(19(17,18)12-7-14-15-8-12)9-11-4-2-3-10(5-11)6-13/h2-5,7-8H,9H2,1H3,(H,14,15)
InChIKeyLLTLGFYBMZGQMT-UHFFFAOYSA-N
XLogP1.10
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 61111809
N-[(4-ethylphenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 54934032
N-[(3-cyanophenyl)methyl]-3-fluoro-N-methylpyridine-2-sulfonamide
CID 103299693
N-[(3-cyanophenyl)methyl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 62960505
N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55153232
N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide
CID 60917171
N-[(3-cyanophenyl)methyl]-1-cyclopropyl-N-methylmethanesulfonamide
CID 64987558
N-[(3-cyanophenyl)methyl]-1-ethyl-N-methylimidazole-4-sulfonamide
CID 79369438
N-[(2-fluorophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 47267533
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 3583133
methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate
CID 115874261
3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 29352136

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide (CID 47268104) is N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide is CN(Cc1cccc(C#N)c1)S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is LLTLGFYBMZGQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-16(19(17,18)12-7-14-15-8-12)9-11-4-2-3-10(5-11)6-13/h2-5,7-8H,9H2,1H3,(H,14,15).
What are the key properties of N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide?
N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 276.32 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 47268104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).