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

C16H15NO3S — CID 2226989

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO3S/c1-21-15-5-3-2-4-12(15)16(18)17-9-11-6-7-13-14(8-11)20-10-19-13/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyAUWZEPBMNOQWNL-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.07
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide (PubChem CID 2226989) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide
PubChem CID2226989
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO3S/c1-21-15-5-3-2-4-12(15)16(18)17-9-11-6-7-13-14(8-11)20-10-19-13/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyAUWZEPBMNOQWNL-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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-methylsulfanylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide (CID 2226989) is N-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide?
The InChIKey is AUWZEPBMNOQWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-21-15-5-3-2-4-12(15)16(18)17-9-11-6-7-13-14(8-11)20-10-19-13/h2-8H,9-10H2,1H3,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide has a molecular weight of 301.37 g/mol, XLogP of 3.07, 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-ylmethyl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 2226989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).