3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

C10H19ClF3NO2S — CID 54877244

IUPAC3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CCCCl
InChIInChI=1S/C10H19ClF3NO2S/c1-3-9(4-2)15(8-10(12,13)14)18(16,17)7-5-6-11/h9H,3-8H2,1-2H3
InChIKeyOBDGUBMFPMCFKU-UHFFFAOYSA-N
MW309.78 g/mol
LogP3.00
Rot. Bonds8

About 3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (PubChem CID 54877244) has the molecular formula C10H19ClF3NO2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
PubChem CID54877244
Molecular FormulaC10H19ClF3NO2S
Molecular Weight309.78 g/mol
Exact Mass309.08
IUPAC Name3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CCCCl
InChIInChI=1S/C10H19ClF3NO2S/c1-3-9(4-2)15(8-10(12,13)14)18(16,17)7-5-6-11/h9H,3-8H2,1-2H3
InChIKeyOBDGUBMFPMCFKU-UHFFFAOYSA-N
XLogP3.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methyl-pentanesulfonamide
CID 19711032
3-chloro-N-ethyl-N-propan-2-ylpropane-1-sulfonamide
CID 43654533
3-chloro-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 54877345
N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 54877348
3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 54877383
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
3-chloro-N-cyclopropyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 61607337
N-(3-chloropropyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide
CID 63396417
N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide
CID 63400576
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide
CID 64586485

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (CID 54877244) is 3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is CCC(CC)N(CC(F)(F)F)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The InChIKey is OBDGUBMFPMCFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClF3NO2S/c1-3-9(4-2)15(8-10(12,13)14)18(16,17)7-5-6-11/h9H,3-8H2,1-2H3.
What are the key properties of 3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide has a molecular weight of 309.78 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is sourced from PubChem (CID 54877244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).