3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide

C14H19ClFNO3S — CID 81427405

IUPAC3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCOCC2)cc(CCl)c1F
InChIInChI=1S/C14H19ClFNO3S/c1-10-7-13(8-11(9-15)14(10)16)21(18,19)17(2)12-3-5-20-6-4-12/h7-8,12H,3-6,9H2,1-2H3
InChIKeyWETSVZHMVGUPJA-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.67
Rot. Bonds4

About 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide

3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 81427405) has the molecular formula C14H19ClFNO3S and a molecular weight of 335.83 g/mol. Its IUPAC name is 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID81427405
Molecular FormulaC14H19ClFNO3S
Molecular Weight335.83 g/mol
Exact Mass335.08
IUPAC Name3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCOCC2)cc(CCl)c1F
InChIInChI=1S/C14H19ClFNO3S/c1-10-7-13(8-11(9-15)14(10)16)21(18,19)17(2)12-3-5-20-6-4-12/h7-8,12H,3-6,9H2,1-2H3
InChIKeyWETSVZHMVGUPJA-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.67
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)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide (CID 81427405) is 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C2CCOCC2)cc(CCl)c1F.
What is the InChIKey of 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is WETSVZHMVGUPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO3S/c1-10-7-13(8-11(9-15)14(10)16)21(18,19)17(2)12-3-5-20-6-4-12/h7-8,12H,3-6,9H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 335.83 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 81427405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).