3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide

C15H22F3NO3S — CID 135218518

IUPAC3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide
SMILESCCCCC(C)(C)NS(=O)(=O)c1ccc(F)c(OCC(F)F)c1
InChIInChI=1S/C15H22F3NO3S/c1-4-5-8-15(2,3)19-23(20,21)11-6-7-12(16)13(9-11)22-10-14(17)18/h6-7,9,14,19H,4-5,8,10H2,1-3H3
InChIKeySTRXWRGHUYPERH-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.72
Rot. Bonds9

About 3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide

3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide (PubChem CID 135218518) has the molecular formula C15H22F3NO3S and a molecular weight of 353.41 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide
PubChem CID135218518
Molecular FormulaC15H22F3NO3S
Molecular Weight353.41 g/mol
Exact Mass353.13
IUPAC Name3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide
SMILESCCCCC(C)(C)NS(=O)(=O)c1ccc(F)c(OCC(F)F)c1
InChIInChI=1S/C15H22F3NO3S/c1-4-5-8-15(2,3)19-23(20,21)11-6-7-12(16)13(9-11)22-10-14(17)18/h6-7,9,14,19H,4-5,8,10H2,1-3H3
InChIKeySTRXWRGHUYPERH-UHFFFAOYSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide (CID 135218518) is 3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide is CCCCC(C)(C)NS(=O)(=O)c1ccc(F)c(OCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide?
The InChIKey is STRXWRGHUYPERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO3S/c1-4-5-8-15(2,3)19-23(20,21)11-6-7-12(16)13(9-11)22-10-14(17)18/h6-7,9,14,19H,4-5,8,10H2,1-3H3.
What are the key properties of 3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide?
3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide has a molecular weight of 353.41 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-4-fluoro-N-(2-methylhexan-2-yl)benzenesulfonamide is sourced from PubChem (CID 135218518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).