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

C13H9F2N3O3S — CID 4005834

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H9F2N3O3S/c14-13(15)20-9-3-2-8(6-10(9)21-13)18-11(19)7-22-12-16-4-1-5-17-12/h1-6H,7H2,(H,18,19)
InChIKeyHNAZZGRJOLQELQ-UHFFFAOYSA-N
MW325.30 g/mol
LogP2.53
Rot. Bonds4

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

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 4005834) has the molecular formula C13H9F2N3O3S and a molecular weight of 325.30 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID4005834
Molecular FormulaC13H9F2N3O3S
Molecular Weight325.30 g/mol
Exact Mass325.03
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H9F2N3O3S/c14-13(15)20-9-3-2-8(6-10(9)21-13)18-11(19)7-22-12-16-4-1-5-17-12/h1-6H,7H2,(H,18,19)
InChIKeyHNAZZGRJOLQELQ-UHFFFAOYSA-N
XLogP2.53
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide (CID 4005834) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is HNAZZGRJOLQELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O3S/c14-13(15)20-9-3-2-8(6-10(9)21-13)18-11(19)7-22-12-16-4-1-5-17-12/h1-6H,7H2,(H,18,19).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 325.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 4005834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).