N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide

C8H12ClF2N3O2S — CID 107492805

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide
SMILESCn1nccc1S(=O)(=O)N(CCCl)CC(F)F
InChIInChI=1S/C8H12ClF2N3O2S/c1-13-8(2-4-12-13)17(15,16)14(5-3-9)6-7(10)11/h2,4,7H,3,5-6H2,1H3
InChIKeyGHTQBJWVCIJSES-UHFFFAOYSA-N
MW287.72 g/mol
LogP0.91
Rot. Bonds6

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide (PubChem CID 107492805) has the molecular formula C8H12ClF2N3O2S and a molecular weight of 287.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide
PubChem CID107492805
Molecular FormulaC8H12ClF2N3O2S
Molecular Weight287.72 g/mol
Exact Mass287.03
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide
SMILESCn1nccc1S(=O)(=O)N(CCCl)CC(F)F
InChIInChI=1S/C8H12ClF2N3O2S/c1-13-8(2-4-12-13)17(15,16)14(5-3-9)6-7(10)11/h2,4,7H,3,5-6H2,1H3
InChIKeyGHTQBJWVCIJSES-UHFFFAOYSA-N
XLogP0.91
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide (CID 107492805) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide is Cn1nccc1S(=O)(=O)N(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide?
The InChIKey is GHTQBJWVCIJSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF2N3O2S/c1-13-8(2-4-12-13)17(15,16)14(5-3-9)6-7(10)11/h2,4,7H,3,5-6H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide has a molecular weight of 287.72 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 107492805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).