4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

C13H18FNO3S — CID 63713192

IUPAC4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3S/c1-15(10-11-6-8-18-9-7-11)19(16,17)13-4-2-12(14)3-5-13/h2-5,11H,6-10H2,1H3
InChIKeyBFXJBVBLYCHADS-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.87
Rot. Bonds4

About 4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 63713192) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID63713192
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3S/c1-15(10-11-6-8-18-9-7-11)19(16,17)13-4-2-12(14)3-5-13/h2-5,11H,6-10H2,1H3
InChIKeyBFXJBVBLYCHADS-UHFFFAOYSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 63713192) is 4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is CN(CC1CCOCC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is BFXJBVBLYCHADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-15(10-11-6-8-18-9-7-11)19(16,17)13-4-2-12(14)3-5-13/h2-5,11H,6-10H2,1H3.
What are the key properties of 4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 287.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63713192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).