2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride

C13H14FN3O3S — CID 116814136

IUPAC2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride
SMILESCc1cc(C)n(CC(=O)Nc2ccccc2S(=O)(=O)F)n1
InChIInChI=1S/C13H14FN3O3S/c1-9-7-10(2)17(16-9)8-13(18)15-11-5-3-4-6-12(11)21(14,19)20/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyPIAXCJXYABZFCM-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.80
Rot. Bonds4

About 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride

2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride (PubChem CID 116814136) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride
PubChem CID116814136
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride
SMILESCc1cc(C)n(CC(=O)Nc2ccccc2S(=O)(=O)F)n1
InChIInChI=1S/C13H14FN3O3S/c1-9-7-10(2)17(16-9)8-13(18)15-11-5-3-4-6-12(11)21(14,19)20/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyPIAXCJXYABZFCM-UHFFFAOYSA-N
XLogP1.80
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-tert-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 110690077
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzamide
CID 110690082
2-(3,5-dimethylpyrazol-1-yl)-N-[2-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 60802220
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 104740437
2-(3,5-dimethylpyrazol-1-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide
CID 52725356
N-(5-bromo-2-methylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43806572
2-(3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 46472171
N-(4-tert-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 27285546
3-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyphenyl)propanamide
CID 19553824
2-[4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]phenyl]acetic acid
CID 43648219
N-(4-amino-2-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43376162
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-hydroxybenzoic acid
CID 60827241

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride?
The IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride (CID 116814136) is 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride.
What is the SMILES notation for 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride?
The canonical SMILES for 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride is Cc1cc(C)n(CC(=O)Nc2ccccc2S(=O)(=O)F)n1.
What is the InChIKey of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride?
The InChIKey is PIAXCJXYABZFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-9-7-10(2)17(16-9)8-13(18)15-11-5-3-4-6-12(11)21(14,19)20/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride?
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride has a molecular weight of 311.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzenesulfonyl fluoride is sourced from PubChem (CID 116814136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).