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

C9H17ClF3NO2S — CID 79585214

IUPAC3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H17ClF3NO2S/c1-7(2)14(6-9(11,12)13)17(15,16)5-8(3)4-10/h7-8H,4-6H2,1-3H3
InChIKeyCTBJUFCTZACSFH-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.46
Rot. Bonds6

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

3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (PubChem CID 79585214) has the molecular formula C9H17ClF3NO2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
PubChem CID79585214
Molecular FormulaC9H17ClF3NO2S
Molecular Weight295.75 g/mol
Exact Mass295.06
IUPAC Name3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H17ClF3NO2S/c1-7(2)14(6-9(11,12)13)17(15,16)5-8(3)4-10/h7-8H,4-6H2,1-3H3
InChIKeyCTBJUFCTZACSFH-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.46
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

3-chloro-N-ethyl-N-propan-2-ylpropane-1-sulfonamide
CID 43654533
3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 54877244
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
2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 65754130
1-chloro-N-propyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide
CID 65754929
4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide
CID 65755127

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (CID 79585214) is 3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is CC(CCl)CS(=O)(=O)N(CC(F)(F)F)C(C)C.
What is the InChIKey of 3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The InChIKey is CTBJUFCTZACSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO2S/c1-7(2)14(6-9(11,12)13)17(15,16)5-8(3)4-10/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide has a molecular weight of 295.75 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is sourced from PubChem (CID 79585214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).