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

C17H17NO3S — CID 2897529

IUPACN-(1,3-benzodioxol-5-yl)-2-benzylsulfanylpropanamide
SMILESCC(SCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3S/c1-12(22-10-13-5-3-2-4-6-13)17(19)18-14-7-8-15-16(9-14)21-11-20-15/h2-9,12H,10-11H2,1H3,(H,18,19)
InChIKeyUSPSROJVDBQVPJ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.68
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylpropanamide (PubChem CID 2897529) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-benzylsulfanylpropanamide
PubChem CID2897529
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-benzylsulfanylpropanamide
SMILESCC(SCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3S/c1-12(22-10-13-5-3-2-4-6-13)17(19)18-14-7-8-15-16(9-14)21-11-20-15/h2-9,12H,10-11H2,1H3,(H,18,19)
InChIKeyUSPSROJVDBQVPJ-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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-benzylsulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylpropanamide (CID 2897529) is N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylpropanamide is CC(SCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylpropanamide?
The InChIKey is USPSROJVDBQVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12(22-10-13-5-3-2-4-6-13)17(19)18-14-7-8-15-16(9-14)21-11-20-15/h2-9,12H,10-11H2,1H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-benzylsulfanylpropanamide has a molecular weight of 315.39 g/mol, XLogP of 3.68, 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-yl)-2-benzylsulfanylpropanamide is sourced from PubChem (CID 2897529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).