4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide

C9H17ClF3NO2S — CID 116816397

IUPAC4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NCCCCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO2S/c10-6-2-4-8-17(15,16)14-7-3-1-5-9(11,12)13/h14H,1-8H2
InChIKeyAHYKZCBUEZUWGP-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.66
Rot. Bonds9

About 4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide

4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide (PubChem CID 116816397) has the molecular formula C9H17ClF3NO2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide
PubChem CID116816397
Molecular FormulaC9H17ClF3NO2S
Molecular Weight295.75 g/mol
Exact Mass295.06
IUPAC Name4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NCCCCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO2S/c10-6-2-4-8-17(15,16)14-7-3-1-5-9(11,12)13/h14H,1-8H2
InChIKeyAHYKZCBUEZUWGP-UHFFFAOYSA-N
XLogP2.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.66
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-(5,5,5-trifluoropentyl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide (CID 116816397) is 4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide is O=S(=O)(CCCCCl)NCCCCC(F)(F)F.
What is the InChIKey of 4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide?
The InChIKey is AHYKZCBUEZUWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO2S/c10-6-2-4-8-17(15,16)14-7-3-1-5-9(11,12)13/h14H,1-8H2.
What are the key properties of 4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide?
4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide has a molecular weight of 295.75 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5,5,5-trifluoropentyl)butane-1-sulfonamide is sourced from PubChem (CID 116816397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).