N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide

C18H19NO3S — CID 4791683

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C18H19NO3S/c1-13-6-8-15(9-7-13)23-12-18(20)19-10-14-11-21-16-4-2-3-5-17(16)22-14/h2-9,14H,10-12H2,1H3,(H,19,20)
InChIKeyKTUGNWAORSJNSJ-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.04
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 4791683) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide
PubChem CID4791683
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C18H19NO3S/c1-13-6-8-15(9-7-13)23-12-18(20)19-10-14-11-21-16-4-2-3-5-17(16)22-14/h2-9,14H,10-12H2,1H3,(H,19,20)
InChIKeyKTUGNWAORSJNSJ-UHFFFAOYSA-N
XLogP3.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide (CID 4791683) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)NCC2COc3ccccc3O2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is KTUGNWAORSJNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-6-8-15(9-7-13)23-12-18(20)19-10-14-11-21-16-4-2-3-5-17(16)22-14/h2-9,14H,10-12H2,1H3,(H,19,20).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 329.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 4791683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).