N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide

C16H15NO4S — CID 7992428

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO4S/c1-19-12-3-5-13(6-4-12)22-9-16(18)17-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyKFEAMNOPYVQROU-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.15
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 7992428) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
PubChem CID7992428
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO4S/c1-19-12-3-5-13(6-4-12)22-9-16(18)17-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyKFEAMNOPYVQROU-UHFFFAOYSA-N
XLogP3.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903665
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549068
N-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 18569195
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2038811
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852132
N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883775
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide
CID 22581675
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951919

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide (CID 7992428) is N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide is COc1ccc(SCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
The InChIKey is KFEAMNOPYVQROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-19-12-3-5-13(6-4-12)22-9-16(18)17-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 317.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 7992428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).