N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide

C5H10ClF2NO2S — CID 65032340

IUPACN-(3-chlorobutyl)-1,1-difluoromethanesulfonamide
SMILESCC(Cl)CCNS(=O)(=O)C(F)F
InChIInChI=1S/C5H10ClF2NO2S/c1-4(6)2-3-9-12(10,11)5(7)8/h4-5,9H,2-3H2,1H3
InChIKeyLELBOVKCTYDIGI-UHFFFAOYSA-N
MW221.66 g/mol
LogP1.15
Rot. Bonds5

About N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide

N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide (PubChem CID 65032340) has the molecular formula C5H10ClF2NO2S and a molecular weight of 221.66 g/mol. Its IUPAC name is N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-1,1-difluoromethanesulfonamide
PubChem CID65032340
Molecular FormulaC5H10ClF2NO2S
Molecular Weight221.66 g/mol
Exact Mass221.01
IUPAC NameN-(3-chlorobutyl)-1,1-difluoromethanesulfonamide
SMILESCC(Cl)CCNS(=O)(=O)C(F)F
InChIInChI=1S/C5H10ClF2NO2S/c1-4(6)2-3-9-12(10,11)5(7)8/h4-5,9H,2-3H2,1H3
InChIKeyLELBOVKCTYDIGI-UHFFFAOYSA-N
XLogP1.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.66
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide (CID 65032340) is N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide is CC(Cl)CCNS(=O)(=O)C(F)F.
What is the InChIKey of N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide?
The InChIKey is LELBOVKCTYDIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClF2NO2S/c1-4(6)2-3-9-12(10,11)5(7)8/h4-5,9H,2-3H2,1H3.
What are the key properties of N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide?
N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide has a molecular weight of 221.66 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 65032340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).