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

C16H15NO3S — CID 1094117

IUPACN-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO3S/c1-2-21-15-6-4-3-5-12(15)16(18)17-11-7-8-13-14(9-11)20-10-19-13/h3-9H,2,10H2,1H3,(H,17,18)
InChIKeyPBOJRDFRXREWGB-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.78
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide (PubChem CID 1094117) 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-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide
PubChem CID1094117
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO3S/c1-2-21-15-6-4-3-5-12(15)16(18)17-11-7-8-13-14(9-11)20-10-19-13/h3-9H,2,10H2,1H3,(H,17,18)
InChIKeyPBOJRDFRXREWGB-UHFFFAOYSA-N
XLogP3.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-({[(1,3-Dioxaindan-5-yl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2554777
N-(2H-1,3-benzodioxol-5-yl)benzamide
CID 823562
N-(3,4-dimethoxyphenyl)thiophene-2-carboxamide
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N-(Benzo[d][1,3]dioxol-5-yl)thiophene-2-carboxamide
CID 692194
N-(4-methoxyphenyl)-2-(phenylmethylthio)benzamide
CID 8796093
N-(3-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 669571
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
CID 970896
N-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxamide
CID 1247262
N-(1,3-benzodioxol-5-yl)-4-propoxybenzamide
CID 2225277
N-1,3-benzodioxol-5-yl-2-(methylthio)benzamide
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CID 2233891

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide (CID 1094117) is N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide is CCSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide?
The InChIKey is PBOJRDFRXREWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-2-21-15-6-4-3-5-12(15)16(18)17-11-7-8-13-14(9-11)20-10-19-13/h3-9H,2,10H2,1H3,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide?
N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide has a molecular weight of 301.37 g/mol, XLogP of 3.78, 4 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-ethylsulfanylbenzamide is sourced from PubChem (CID 1094117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).