3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide

C7H13ClF3NO2S — CID 115521751

IUPAC3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCCCC(F)(F)F
InChIInChI=1S/C7H13ClF3NO2S/c8-4-2-6-15(13,14)12-5-1-3-7(9,10)11/h12H,1-6H2
InChIKeyXKRRJWSVWQDOJG-UHFFFAOYSA-N
MW267.70 g/mol
LogP1.88
Rot. Bonds7

About 3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide

3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide (PubChem CID 115521751) has the molecular formula C7H13ClF3NO2S and a molecular weight of 267.70 g/mol. Its IUPAC name is 3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide
PubChem CID115521751
Molecular FormulaC7H13ClF3NO2S
Molecular Weight267.70 g/mol
Exact Mass267.03
IUPAC Name3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCCCC(F)(F)F
InChIInChI=1S/C7H13ClF3NO2S/c8-4-2-6-15(13,14)12-5-1-3-7(9,10)11/h12H,1-6H2
InChIKeyXKRRJWSVWQDOJG-UHFFFAOYSA-N
XLogP1.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.70
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloropentyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106135566
4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane
CID 88547149
4-(cyclopropylamino)-N-(4,4,4-trifluorobutyl)butane-1-sulfonamide
CID 115522833
N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106146106
N-(2-aminoethyl)-3-chloropropane-1-sulfonamide
CID 61248217
5-(3-chloropropylsulfonyl)-1,1,1-trifluoropentane
CID 88547155
N-(4-aminopentyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106125756
4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide
CID 83068022
N-(3-aminobutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059418
4,4,4-trifluoro-N-[3-(2-methylpropoxy)propyl]butane-1-sulfonamide
CID 71905535
3-chloro-N-(3-methylbutyl)propane-1-sulfonamide
CID 43654031
4-chloro-N-(3-cyclopropylpropyl)butane-1-sulfonamide
CID 116816598

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide (CID 115521751) is 3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide is O=S(=O)(CCCCl)NCCCC(F)(F)F.
What is the InChIKey of 3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide?
The InChIKey is XKRRJWSVWQDOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClF3NO2S/c8-4-2-6-15(13,14)12-5-1-3-7(9,10)11/h12H,1-6H2.
What are the key properties of 3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide?
3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide has a molecular weight of 267.70 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide is sourced from PubChem (CID 115521751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).