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

C17H17NO3S — CID 673803

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide
SMILESO=C(CSCc1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3S/c19-17(11-22-10-13-4-2-1-3-5-13)18-9-14-6-7-15-16(8-14)21-12-20-15/h1-8H,9-12H2,(H,18,19)
InChIKeyJATPFFVJBFWCJG-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.96
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide (PubChem CID 673803) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide
PubChem CID673803
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide
SMILESO=C(CSCc1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3S/c19-17(11-22-10-13-4-2-1-3-5-13)18-9-14-6-7-15-16(8-14)21-12-20-15/h1-8H,9-12H2,(H,18,19)
InChIKeyJATPFFVJBFWCJG-UHFFFAOYSA-N
XLogP2.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-N-(2-(1,3-benzodioxol-5-yl)ethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 18159637
N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
CID 784454
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135509360
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
1-(2H-1,3-Benzodioxol-5-yl)-N-((4-methylphenyl)methyl)methanamine
CID 2055175
2-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 2163740
2-(3,4-Dimethoxyphenyl)-1,3-thiazolidin-4-one
CID 2998642
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 2306549
(1,3-Dioxaindan-5-ylmethyl)(ethyl)amine
CID 225840
N-((1,3-dioxaindan-5-yl)methyl)cyclohexanamine
CID 408361
3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 2860044

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide (CID 673803) is N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide is O=C(CSCc1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide?
The InChIKey is JATPFFVJBFWCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-17(11-22-10-13-4-2-1-3-5-13)18-9-14-6-7-15-16(8-14)21-12-20-15/h1-8H,9-12H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfanylacetamide has a molecular weight of 315.39 g/mol, XLogP of 2.96, 6 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-ylmethyl)-2-benzylsulfanylacetamide is sourced from PubChem (CID 673803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).