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

C7H13ClF3NO2S — CID 83058809

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

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

N-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (PubChem CID 83058809) has the molecular formula C7H13ClF3NO2S and a molecular weight of 267.70 g/mol. Its IUPAC name is N-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
PubChem CID83058809
Molecular FormulaC7H13ClF3NO2S
Molecular Weight267.70 g/mol
Exact Mass267.03
IUPAC NameN-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCN(CCCl)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C7H13ClF3NO2S/c1-12(5-4-8)15(13,14)6-2-3-7(9,10)11/h2-6H2,1H3
InChIKeyVXYSEKMKXCULPQ-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'}

Analyze N-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-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

Related Compounds

CF3(CF2)3SO2N(Me)CH2CH2Cl
CID 131728715
N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide
CID 53469611
3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 60890473
3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 60959194
3-chloro-N-propyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 60960122
3-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 61607302
N-(2-chloroethyl)-1,1-difluoro-N-methylmethanesulfonamide
CID 63396647
N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide
CID 63396850
N-(2-chloroethyl)-N-ethyl-1,1-difluoromethanesulfonamide
CID 63397097
N-(2-chloropropyl)-1,1-difluoro-N-methylmethanesulfonamide
CID 63397310
N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide
CID 63397529
N-(2-chloroethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide
CID 63397676

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (CID 83058809) is N-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is CN(CCCl)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The InChIKey is VXYSEKMKXCULPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClF3NO2S/c1-12(5-4-8)15(13,14)6-2-3-7(9,10)11/h2-6H2,1H3.
What are the key properties of N-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
N-(2-chloroethyl)-4,4,4-trifluoro-N-methylbutane-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)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 83058809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).