4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide

C12H21ClF3NO3S — CID 116815513

IUPAC4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C12H21ClF3NO3S/c13-6-1-2-7-21(18,19)17-10-4-3-5-11(8-10)20-9-12(14,15)16/h10-11,17H,1-9H2
InChIKeyFIIYNJAQQNDPSZ-UHFFFAOYSA-N
MW351.82 g/mol
LogP2.81
Rot. Bonds8

About 4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide

4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide (PubChem CID 116815513) has the molecular formula C12H21ClF3NO3S and a molecular weight of 351.82 g/mol. Its IUPAC name is 4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide
PubChem CID116815513
Molecular FormulaC12H21ClF3NO3S
Molecular Weight351.82 g/mol
Exact Mass351.09
IUPAC Name4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C12H21ClF3NO3S/c13-6-1-2-7-21(18,19)17-10-4-3-5-11(8-10)20-9-12(14,15)16/h10-11,17H,1-9H2
InChIKeyFIIYNJAQQNDPSZ-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide (CID 116815513) is 4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide is O=S(=O)(CCCCCl)NC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of 4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide?
The InChIKey is FIIYNJAQQNDPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClF3NO3S/c13-6-1-2-7-21(18,19)17-10-4-3-5-11(8-10)20-9-12(14,15)16/h10-11,17H,1-9H2.
What are the key properties of 4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide?
4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide has a molecular weight of 351.82 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]butane-1-sulfonamide is sourced from PubChem (CID 116815513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).