2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride

C13H14FN3O3S — CID 116814053

IUPAC2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride
SMILESCCc1cc(C(=O)Nc2ccccc2S(=O)(=O)F)n(C)n1
InChIInChI=1S/C13H14FN3O3S/c1-3-9-8-11(17(2)16-9)13(18)15-10-6-4-5-7-12(10)21(14,19)20/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyCUXYUCUDRWEAIU-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.89
Rot. Bonds4

About 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride

2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride (PubChem CID 116814053) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride
PubChem CID116814053
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride
SMILESCCc1cc(C(=O)Nc2ccccc2S(=O)(=O)F)n(C)n1
InChIInChI=1S/C13H14FN3O3S/c1-3-9-8-11(17(2)16-9)13(18)15-10-6-4-5-7-12(10)21(14,19)20/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyCUXYUCUDRWEAIU-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride (CID 116814053) is 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride is CCc1cc(C(=O)Nc2ccccc2S(=O)(=O)F)n(C)n1.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride?
The InChIKey is CUXYUCUDRWEAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-3-9-8-11(17(2)16-9)13(18)15-10-6-4-5-7-12(10)21(14,19)20/h4-8H,3H2,1-2H3,(H,15,18).
What are the key properties of 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride?
2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride has a molecular weight of 311.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzenesulfonyl fluoride is sourced from PubChem (CID 116814053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).