N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

C7H13ClF3NO2S — CID 107493040

IUPACN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C7H13ClF3NO2S/c1-2-5-15(13,14)12(4-3-8)6-7(9,10)11/h2-6H2,1H3
InChIKeyYZLJQAMNGCMEJA-UHFFFAOYSA-N
MW267.70 g/mol
LogP1.83
Rot. Bonds6

About N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (PubChem CID 107493040) has the molecular formula C7H13ClF3NO2S and a molecular weight of 267.70 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
PubChem CID107493040
Molecular FormulaC7H13ClF3NO2S
Molecular Weight267.70 g/mol
Exact Mass267.03
IUPAC NameN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C7H13ClF3NO2S/c1-2-5-15(13,14)12(4-3-8)6-7(9,10)11/h2-6H2,1H3
InChIKeyYZLJQAMNGCMEJA-UHFFFAOYSA-N
XLogP1.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.70
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (CID 107493040) is N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is CCCS(=O)(=O)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The InChIKey is YZLJQAMNGCMEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClF3NO2S/c1-2-5-15(13,14)12(4-3-8)6-7(9,10)11/h2-6H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide has a molecular weight of 267.70 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is sourced from PubChem (CID 107493040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).