3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

C12H14ClF2NO3S — CID 82745508

IUPAC3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc(F)c(CCl)c1F
InChIInChI=1S/C12H14ClF2NO3S/c1-16(8-4-5-19-7-8)20(17,18)11-3-2-10(14)9(6-13)12(11)15/h2-3,8H,4-7H2,1H3
InChIKeyHSSYNMIFJRNGPK-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.11
Rot. Bonds4

About 3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 82745508) has the molecular formula C12H14ClF2NO3S and a molecular weight of 325.76 g/mol. Its IUPAC name is 3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID82745508
Molecular FormulaC12H14ClF2NO3S
Molecular Weight325.76 g/mol
Exact Mass325.04
IUPAC Name3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc(F)c(CCl)c1F
InChIInChI=1S/C12H14ClF2NO3S/c1-16(8-4-5-19-7-8)20(17,18)11-3-2-10(14)9(6-13)12(11)15/h2-3,8H,4-7H2,1H3
InChIKeyHSSYNMIFJRNGPK-UHFFFAOYSA-N
XLogP2.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (CID 82745508) is 3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is CN(C1CCOC1)S(=O)(=O)c1ccc(F)c(CCl)c1F.
What is the InChIKey of 3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is HSSYNMIFJRNGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO3S/c1-16(8-4-5-19-7-8)20(17,18)11-3-2-10(14)9(6-13)12(11)15/h2-3,8H,4-7H2,1H3.
What are the key properties of 3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 325.76 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 82745508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).