N-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide

C12H16ClF2NO2S — CID 65031783

IUPACN-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H16ClF2NO2S/c1-3-12(4-2,8-13)16-19(17,18)11-6-5-9(14)7-10(11)15/h5-7,16H,3-4,8H2,1-2H3
InChIKeyRQJKZBHEFKWIFS-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.04
Rot. Bonds6

About N-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide

N-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 65031783) has the molecular formula C12H16ClF2NO2S and a molecular weight of 311.78 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide
PubChem CID65031783
Molecular FormulaC12H16ClF2NO2S
Molecular Weight311.78 g/mol
Exact Mass311.06
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H16ClF2NO2S/c1-3-12(4-2,8-13)16-19(17,18)11-6-5-9(14)7-10(11)15/h5-7,16H,3-4,8H2,1-2H3
InChIKeyRQJKZBHEFKWIFS-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.04
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-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide (CID 65031783) is N-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide is CCC(CC)(CCl)NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide?
The InChIKey is RQJKZBHEFKWIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO2S/c1-3-12(4-2,8-13)16-19(17,18)11-6-5-9(14)7-10(11)15/h5-7,16H,3-4,8H2,1-2H3.
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide?
N-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 311.78 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 65031783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).