N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide

C16H15NO3S — CID 815949

IUPACN-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
SMILESO=C(CSCc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO3S/c18-16(10-21-9-12-4-2-1-3-5-12)17-13-6-7-14-15(8-13)20-11-19-14/h1-8H,9-11H2,(H,17,18)
InChIKeyPIZGVFDKKRFRHK-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.29
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide (PubChem CID 815949) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
PubChem CID815949
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
SMILESO=C(CSCc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO3S/c18-16(10-21-9-12-4-2-1-3-5-12)17-13-6-7-14-15(8-13)20-11-19-14/h1-8H,9-11H2,(H,17,18)
InChIKeyPIZGVFDKKRFRHK-UHFFFAOYSA-N
XLogP3.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2H-1,3-Benzodioxol-5-yl)acetamide
CID 98688
2-({[(1,3-Dioxaindan-5-yl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2554777
N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 674577
N-(2H-1,3-benzodioxol-5-yl)benzamide
CID 823562
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide
CID 823577
N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
CID 970896
N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide
CID 1094117
N-1,3-benzodioxol-5-yl-2-(methylthio)benzamide
CID 2227233
N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylacetamide
CID 2478312
N-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide
CID 2572085
2-(benzylthio)-N-(3-methoxyphenyl)propanamide
CID 2890397

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide (CID 815949) is N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide is O=C(CSCc1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide?
The InChIKey is PIZGVFDKKRFRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-16(10-21-9-12-4-2-1-3-5-12)17-13-6-7-14-15(8-13)20-11-19-14/h1-8H,9-11H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide has a molecular weight of 301.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide is sourced from PubChem (CID 815949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).