3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide

C9H17ClF3NO2S — CID 115521753

IUPAC3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO2S/c1-8(6-10)7-17(15,16)14-5-3-2-4-9(11,12)13/h8,14H,2-7H2,1H3
InChIKeyUMGGZYCSTPRAJN-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.51
Rot. Bonds8

About 3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide

3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide (PubChem CID 115521753) has the molecular formula C9H17ClF3NO2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide
PubChem CID115521753
Molecular FormulaC9H17ClF3NO2S
Molecular Weight295.75 g/mol
Exact Mass295.06
IUPAC Name3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO2S/c1-8(6-10)7-17(15,16)14-5-3-2-4-9(11,12)13/h8,14H,2-7H2,1H3
InChIKeyUMGGZYCSTPRAJN-UHFFFAOYSA-N
XLogP2.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.51
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 3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide (CID 115521753) is 3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide is CC(CCl)CS(=O)(=O)NCCCCC(F)(F)F.
What is the InChIKey of 3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide?
The InChIKey is UMGGZYCSTPRAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO2S/c1-8(6-10)7-17(15,16)14-5-3-2-4-9(11,12)13/h8,14H,2-7H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide?
3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide has a molecular weight of 295.75 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide is sourced from PubChem (CID 115521753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).