N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C14H10F2N2O4S — CID 5243610

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H10F2N2O4S/c15-14(16)21-10-5-4-9(7-11(10)22-14)17-12(19)8-23-13-3-1-2-6-18(13)20/h1-7H,8H2,(H,17,19)
InChIKeyCOSQGHWOLWDMHS-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.37
Rot. Bonds4

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 5243610) has the molecular formula C14H10F2N2O4S and a molecular weight of 340.31 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID5243610
Molecular FormulaC14H10F2N2O4S
Molecular Weight340.31 g/mol
Exact Mass340.03
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H10F2N2O4S/c15-14(16)21-10-5-4-9(7-11(10)22-14)17-12(19)8-23-13-3-1-2-6-18(13)20/h1-7H,8H2,(H,17,19)
InChIKeyCOSQGHWOLWDMHS-UHFFFAOYSA-N
XLogP2.37
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 5243610) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is COSQGHWOLWDMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O4S/c15-14(16)21-10-5-4-9(7-11(10)22-14)17-12(19)8-23-13-3-1-2-6-18(13)20/h1-7H,8H2,(H,17,19).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 340.31 g/mol, XLogP of 2.37, 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-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 5243610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).