N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide

C18H17NO4S — CID 7784900

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSCc1ccccc1)OCO2
InChIInChI=1S/C18H17NO4S/c1-12(20)14-7-16-17(23-11-22-16)8-15(14)19-18(21)10-24-9-13-5-3-2-4-6-13/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyDHIVADSFBQNWTB-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.49
Rot. Bonds6

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide (PubChem CID 7784900) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
PubChem CID7784900
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSCc1ccccc1)OCO2
InChIInChI=1S/C18H17NO4S/c1-12(20)14-7-16-17(23-11-22-16)8-15(14)19-18(21)10-24-9-13-5-3-2-4-6-13/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyDHIVADSFBQNWTB-UHFFFAOYSA-N
XLogP3.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 31483331
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
CID 46797259
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-benzylphenoxy)acetamide
CID 7924582
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 166005040
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 9115796
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium
CID 8545731
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132242
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 31187238
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191759

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide (CID 7784900) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide is CC(=O)c1cc2c(cc1NC(=O)CSCc1ccccc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide?
The InChIKey is DHIVADSFBQNWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12(20)14-7-16-17(23-11-22-16)8-15(14)19-18(21)10-24-9-13-5-3-2-4-6-13/h2-8H,9-11H2,1H3,(H,19,21).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide has a molecular weight of 343.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide is sourced from PubChem (CID 7784900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).