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

C17H17NO3S — CID 2209338

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3S/c1-2-22-16-6-4-3-5-13(16)17(19)18-10-12-7-8-14-15(9-12)21-11-20-14/h3-9H,2,10-11H2,1H3,(H,18,19)
InChIKeyWYWLYSZGMDAEOE-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.46
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide (PubChem CID 2209338) 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-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide
PubChem CID2209338
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3S/c1-2-22-16-6-4-3-5-13(16)17(19)18-10-12-7-8-14-15(9-12)21-11-20-14/h3-9H,2,10-11H2,1H3,(H,18,19)
InChIKeyWYWLYSZGMDAEOE-UHFFFAOYSA-N
XLogP3.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide (CID 2209338) is N-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide is CCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide?
The InChIKey is WYWLYSZGMDAEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-2-22-16-6-4-3-5-13(16)17(19)18-10-12-7-8-14-15(9-12)21-11-20-14/h3-9H,2,10-11H2,1H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide has a molecular weight of 315.39 g/mol, XLogP of 3.46, 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-ylmethyl)-2-ethylsulfanylbenzamide is sourced from PubChem (CID 2209338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).