2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C21H24N2O4S — CID 24979962

IUPAC2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O4S/c1-15-3-6-17(7-4-15)22-20(24)13-28-14-21(25)23(2)12-16-5-8-18-19(11-16)27-10-9-26-18/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,24)
InChIKeyQGRBMWHNTOCQBA-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.10
Rot. Bonds7

About 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 24979962) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID24979962
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O4S/c1-15-3-6-17(7-4-15)22-20(24)13-28-14-21(25)23(2)12-16-5-8-18-19(11-16)27-10-9-26-18/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,24)
InChIKeyQGRBMWHNTOCQBA-UHFFFAOYSA-N
XLogP3.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 24979962) is 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is QGRBMWHNTOCQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-15-3-6-17(7-4-15)22-20(24)13-28-14-21(25)23(2)12-16-5-8-18-19(11-16)27-10-9-26-18/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,24).
What are the key properties of 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 400.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 24979962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).