N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide

C19H20N2O4S — CID 7652551

IUPACN-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C19H20N2O4S/c1-13(22)20-14-4-2-5-15(10-14)21-19(23)12-26-16-6-7-17-18(11-16)25-9-3-8-24-17/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyHSSMEKOIRIPWSL-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.54
Rot. Bonds5

About N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide

N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide (PubChem CID 7652551) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
PubChem CID7652551
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC NameN-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C19H20N2O4S/c1-13(22)20-14-4-2-5-15(10-14)21-19(23)12-26-16-6-7-17-18(11-16)25-9-3-8-24-17/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyHSSMEKOIRIPWSL-UHFFFAOYSA-N
XLogP3.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-tert-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652743
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 7976705
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide
CID 35431659
N-(2,6-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976693
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 7976711
N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7458065
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylsulfonylphenyl)acetamide
CID 42126270
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(6-methyl-2-pyridinyl)acetamide
CID 18107184
N-(3-acetamidophenyl)-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 46769269

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide (CID 7652551) is N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide is CC(=O)Nc1cccc(NC(=O)CSc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The InChIKey is HSSMEKOIRIPWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13(22)20-14-4-2-5-15(10-14)21-19(23)12-26-16-6-7-17-18(11-16)25-9-3-8-24-17/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide has a molecular weight of 372.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide is sourced from PubChem (CID 7652551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).