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

C15H13NO3S — CID 2227233

IUPACN-(1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO3S/c1-20-14-5-3-2-4-11(14)15(17)16-10-6-7-12-13(8-10)19-9-18-12/h2-8H,9H2,1H3,(H,16,17)
InChIKeyPAIFJKCANWUJMK-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.39
Rot. Bonds3

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

N-(1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide (PubChem CID 2227233) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide
PubChem CID2227233
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO3S/c1-20-14-5-3-2-4-11(14)15(17)16-10-6-7-12-13(8-10)19-9-18-12/h2-8H,9H2,1H3,(H,16,17)
InChIKeyPAIFJKCANWUJMK-UHFFFAOYSA-N
XLogP3.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.39
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-yl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide (CID 2227233) is N-(1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide?
The InChIKey is PAIFJKCANWUJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-20-14-5-3-2-4-11(14)15(17)16-10-6-7-12-13(8-10)19-9-18-12/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide?
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide has a molecular weight of 287.34 g/mol, XLogP of 3.39, 3 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-methylsulfanylbenzamide is sourced from PubChem (CID 2227233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).