N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide

C12H11FN4O2S — CID 104709881

IUPACN-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide
SMILESCn1nccc1S(=O)(=O)NCc1ccc(C#N)cc1F
InChIInChI=1S/C12H11FN4O2S/c1-17-12(4-5-15-17)20(18,19)16-8-10-3-2-9(7-14)6-11(10)13/h2-6,16H,8H2,1H3
InChIKeyHMWBWWKYJJHAOX-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.91
Rot. Bonds4

About N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide

N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide (PubChem CID 104709881) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide
PubChem CID104709881
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC NameN-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide
SMILESCn1nccc1S(=O)(=O)NCc1ccc(C#N)cc1F
InChIInChI=1S/C12H11FN4O2S/c1-17-12(4-5-15-17)20(18,19)16-8-10-3-2-9(7-14)6-11(10)13/h2-6,16H,8H2,1H3
InChIKeyHMWBWWKYJJHAOX-UHFFFAOYSA-N
XLogP0.91
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyano-2-fluorophenyl)-2-methylpyrazole-3-sulfonamide
CID 115744817
N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide
CID 63359705
N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide
CID 63359397
N-[(4-cyano-2-fluorophenyl)methyl]-1,1-difluoromethanesulfonamide
CID 63359572
N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide
CID 63359750
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide
CID 63359526
methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate
CID 63359222
2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 103989029
N-(5-chloro-2-cyanophenyl)-2-methylpyrazole-3-sulfonamide
CID 104625509
3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 171995812
2-methyl-N-[2-(propan-2-ylamino)ethyl]pyrazole-3-sulfonamide
CID 104710232
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide
CID 79529154

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide (CID 104709881) is N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide is Cn1nccc1S(=O)(=O)NCc1ccc(C#N)cc1F.
What is the InChIKey of N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide?
The InChIKey is HMWBWWKYJJHAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c1-17-12(4-5-15-17)20(18,19)16-8-10-3-2-9(7-14)6-11(10)13/h2-6,16H,8H2,1H3.
What are the key properties of N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide?
N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide has a molecular weight of 294.31 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 104709881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).