N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide

C19H20N2O4S — CID 7456395

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C19H20N2O4S/c1-12-3-5-15(9-13(12)2)26-11-18(22)21-19(23)20-14-4-6-16-17(10-14)25-8-7-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyROVSBAKPAOVJPX-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.52
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide (PubChem CID 7456395) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
PubChem CID7456395
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C19H20N2O4S/c1-12-3-5-15(9-13(12)2)26-11-18(22)21-19(23)20-14-4-6-16-17(10-14)25-8-7-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyROVSBAKPAOVJPX-UHFFFAOYSA-N
XLogP3.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide (CID 7456395) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide?
The InChIKey is ROVSBAKPAOVJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12-3-5-15(9-13(12)2)26-11-18(22)21-19(23)20-14-4-6-16-17(10-14)25-8-7-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,21,22,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide has a molecular weight of 372.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide is sourced from PubChem (CID 7456395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).