N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide

C14H10F2N2O3S — CID 16530272

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H10F2N2O3S/c15-14(16)20-10-5-4-9(7-11(10)21-14)18-12(19)8-22-13-3-1-2-6-17-13/h1-7H,8H2,(H,18,19)
InChIKeyOXMDVVJPDDSIGW-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.13
Rot. Bonds4

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide (PubChem CID 16530272) has the molecular formula C14H10F2N2O3S and a molecular weight of 324.31 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide
PubChem CID16530272
Molecular FormulaC14H10F2N2O3S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H10F2N2O3S/c15-14(16)20-10-5-4-9(7-11(10)21-14)18-12(19)8-22-13-3-1-2-6-17-13/h1-7H,8H2,(H,18,19)
InChIKeyOXMDVVJPDDSIGW-UHFFFAOYSA-N
XLogP3.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide (CID 16530272) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide is O=C(CSc1ccccn1)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is OXMDVVJPDDSIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O3S/c15-14(16)20-10-5-4-9(7-11(10)21-14)18-12(19)8-22-13-3-1-2-6-17-13/h1-7H,8H2,(H,18,19).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 324.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 16530272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).