4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide

C11H19ClF3NO2S — CID 116815747

IUPAC4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H19ClF3NO2S/c12-6-1-2-7-19(17,18)16-10-5-3-4-9(8-10)11(13,14)15/h9-10,16H,1-8H2
InChIKeyDDUDGGXITYMWJL-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.05
Rot. Bonds6

About 4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide

4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide (PubChem CID 116815747) has the molecular formula C11H19ClF3NO2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide
PubChem CID116815747
Molecular FormulaC11H19ClF3NO2S
Molecular Weight321.79 g/mol
Exact Mass321.08
IUPAC Name4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H19ClF3NO2S/c12-6-1-2-7-19(17,18)16-10-5-3-4-9(8-10)11(13,14)15/h9-10,16H,1-8H2
InChIKeyDDUDGGXITYMWJL-UHFFFAOYSA-N
XLogP3.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide (CID 116815747) is 4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide is O=S(=O)(CCCCCl)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide?
The InChIKey is DDUDGGXITYMWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO2S/c12-6-1-2-7-19(17,18)16-10-5-3-4-9(8-10)11(13,14)15/h9-10,16H,1-8H2.
What are the key properties of 4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide?
4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide has a molecular weight of 321.79 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide is sourced from PubChem (CID 116815747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).