4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide

C8H11Cl2F2N3O2S — CID 106316216

IUPAC4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)N(CCCl)CC(F)F
InChIInChI=1S/C8H11Cl2F2N3O2S/c1-14-8(6(10)4-13-14)18(16,17)15(3-2-9)5-7(11)12/h4,7H,2-3,5H2,1H3
InChIKeyGJHSZRVVTAIMDQ-UHFFFAOYSA-N
MW322.16 g/mol
LogP1.57
Rot. Bonds6

About 4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide

4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide (PubChem CID 106316216) has the molecular formula C8H11Cl2F2N3O2S and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide
PubChem CID106316216
Molecular FormulaC8H11Cl2F2N3O2S
Molecular Weight322.16 g/mol
Exact Mass320.99
IUPAC Name4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)N(CCCl)CC(F)F
InChIInChI=1S/C8H11Cl2F2N3O2S/c1-14-8(6(10)4-13-14)18(16,17)15(3-2-9)5-7(11)12/h4,7H,2-3,5H2,1H3
InChIKeyGJHSZRVVTAIMDQ-UHFFFAOYSA-N
XLogP1.57
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 51.57
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 4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide?
The IUPAC name of 4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide (CID 106316216) is 4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for 4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for 4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide is Cn1ncc(Cl)c1S(=O)(=O)N(CCCl)CC(F)F.
What is the InChIKey of 4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide?
The InChIKey is GJHSZRVVTAIMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2F2N3O2S/c1-14-8(6(10)4-13-14)18(16,17)15(3-2-9)5-7(11)12/h4,7H,2-3,5H2,1H3.
What are the key properties of 4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide?
4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide has a molecular weight of 322.16 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 106316216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).