N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide

C15H12FNO3S — CID 107028818

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(S)ccc1F
InChIInChI=1S/C15H12FNO3S/c16-12-3-2-10(21)6-11(12)15(18)17-7-9-1-4-13-14(5-9)20-8-19-13/h1-6,21H,7-8H2,(H,17,18)
InChIKeyHTVGEMCICBTSEP-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.77
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide (PubChem CID 107028818) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide
PubChem CID107028818
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(S)ccc1F
InChIInChI=1S/C15H12FNO3S/c16-12-3-2-10(21)6-11(12)15(18)17-7-9-1-4-13-14(5-9)20-8-19-13/h1-6,21H,7-8H2,(H,17,18)
InChIKeyHTVGEMCICBTSEP-UHFFFAOYSA-N
XLogP2.77
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.77
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-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3236436
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
CID 107028820
N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide
CID 107028822
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide
CID 107027466
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide
CID 112794847
N-[(2,5-difluorophenyl)methyl]-2-fluoro-5-sulfanylbenzamide
CID 107030046
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
CID 15955548

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide (CID 107028818) is N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(S)ccc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide?
The InChIKey is HTVGEMCICBTSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-12-3-2-10(21)6-11(12)15(18)17-7-9-1-4-13-14(5-9)20-8-19-13/h1-6,21H,7-8H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide has a molecular weight of 305.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide is sourced from PubChem (CID 107028818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).