N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide

C14H9F2NO3S — CID 107020546

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccc(S)cc1
InChIInChI=1S/C14H9F2NO3S/c15-14(16)19-11-6-3-9(7-12(11)20-14)17-13(18)8-1-4-10(21)5-2-8/h1-7,21H,(H,17,18)
InChIKeyYVXUGZWGXDMPFP-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.55
Rot. Bonds2

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide (PubChem CID 107020546) has the molecular formula C14H9F2NO3S and a molecular weight of 309.29 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
PubChem CID107020546
Molecular FormulaC14H9F2NO3S
Molecular Weight309.29 g/mol
Exact Mass309.03
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccc(S)cc1
InChIInChI=1S/C14H9F2NO3S/c15-14(16)19-11-6-3-9(7-12(11)20-14)17-13(18)8-1-4-10(21)5-2-8/h1-7,21H,(H,17,18)
InChIKeyYVXUGZWGXDMPFP-UHFFFAOYSA-N
XLogP3.55
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
CID 26954321
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfamoylbenzamide
CID 26954340
N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 571626
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3-carboxamide
CID 24532820
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 103752062
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
CID 47177474
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
4-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 18204016
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(ethoxymethyl)-4-methoxybenzamide
CID 24516145
4-benzoyl-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)benzamide
CID 1327317

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide (CID 107020546) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccc(S)cc1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide?
The InChIKey is YVXUGZWGXDMPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO3S/c15-14(16)19-11-6-3-9(7-12(11)20-14)17-13(18)8-1-4-10(21)5-2-8/h1-7,21H,(H,17,18).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide has a molecular weight of 309.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide is sourced from PubChem (CID 107020546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).