2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide

C16H11F6NO4S — CID 175901838

IUPAC2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H11F6NO4S/c1-23(14(15(18,19)20)9-2-4-10(17)5-3-9)28(24,25)11-6-7-12-13(8-11)27-16(21,22)26-12/h2-8,14H,1H3
InChIKeyMKIBBBNUQJOXIQ-UHFFFAOYSA-N
MW427.32 g/mol
LogP4.07
Rot. Bonds4

About 2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide

2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 175901838) has the molecular formula C16H11F6NO4S and a molecular weight of 427.32 g/mol. Its IUPAC name is 2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound Name2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID175901838
Molecular FormulaC16H11F6NO4S
Molecular Weight427.32 g/mol
Exact Mass427.03
IUPAC Name2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H11F6NO4S/c1-23(14(15(18,19)20)9-2-4-10(17)5-3-9)28(24,25)11-6-7-12-13(8-11)27-16(21,22)26-12/h2-8,14H,1H3
InChIKeyMKIBBBNUQJOXIQ-UHFFFAOYSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of 2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide (CID 175901838) is 2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for 2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for 2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide is CN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is MKIBBBNUQJOXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO4S/c1-23(14(15(18,19)20)9-2-4-10(17)5-3-9)28(24,25)11-6-7-12-13(8-11)27-16(21,22)26-12/h2-8,14H,1H3.
What are the key properties of 2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide?
2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 427.32 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 175901838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).