4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide

C8H10Cl2F3N3O2S — CID 114172632

IUPAC4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C8H10Cl2F3N3O2S/c1-15-7(6(10)4-14-15)19(17,18)16(3-2-9)5-8(11,12)13/h4H,2-3,5H2,1H3
InChIKeyCAWKHITYCFCSHH-UHFFFAOYSA-N
MW340.15 g/mol
LogP1.87
Rot. Bonds5

About 4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide

4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide (PubChem CID 114172632) has the molecular formula C8H10Cl2F3N3O2S and a molecular weight of 340.15 g/mol. Its IUPAC name is 4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide
PubChem CID114172632
Molecular FormulaC8H10Cl2F3N3O2S
Molecular Weight340.15 g/mol
Exact Mass338.98
IUPAC Name4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C8H10Cl2F3N3O2S/c1-15-7(6(10)4-14-15)19(17,18)16(3-2-9)5-8(11,12)13/h4H,2-3,5H2,1H3
InChIKeyCAWKHITYCFCSHH-UHFFFAOYSA-N
XLogP1.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 51.87
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)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide?
The IUPAC name of 4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide (CID 114172632) is 4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide.
What is the SMILES notation for 4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide?
The canonical SMILES for 4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide is Cn1ncc(Cl)c1S(=O)(=O)N(CCCl)CC(F)(F)F.
What is the InChIKey of 4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide?
The InChIKey is CAWKHITYCFCSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2F3N3O2S/c1-15-7(6(10)4-14-15)19(17,18)16(3-2-9)5-8(11,12)13/h4H,2-3,5H2,1H3.
What are the key properties of 4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide?
4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide has a molecular weight of 340.15 g/mol, XLogP of 1.87, 5 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)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide is sourced from PubChem (CID 114172632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).