N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide

C9H17ClF3NO2S — CID 83059427

IUPACN-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
SMILESCCCN(CCCl)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO2S/c1-2-6-14(7-5-10)17(15,16)8-3-4-9(11,12)13/h2-8H2,1H3
InChIKeyHESLZONIWKEUPB-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.61
Rot. Bonds8

About N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide

N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide (PubChem CID 83059427) has the molecular formula C9H17ClF3NO2S and a molecular weight of 295.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
PubChem CID83059427
Molecular FormulaC9H17ClF3NO2S
Molecular Weight295.75 g/mol
Exact Mass295.06
IUPAC NameN-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
SMILESCCCN(CCCl)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO2S/c1-2-6-14(7-5-10)17(15,16)8-3-4-9(11,12)13/h2-8H2,1H3
InChIKeyHESLZONIWKEUPB-UHFFFAOYSA-N
XLogP2.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide (CID 83059427) is N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide is CCCN(CCCl)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
The InChIKey is HESLZONIWKEUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO2S/c1-2-6-14(7-5-10)17(15,16)8-3-4-9(11,12)13/h2-8H2,1H3.
What are the key properties of N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide has a molecular weight of 295.75 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide is sourced from PubChem (CID 83059427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).