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

C19H21NO3S — CID 7976705

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H21NO3S/c1-2-14-4-6-15(7-5-14)20-19(21)13-24-16-8-9-17-18(12-16)23-11-3-10-22-17/h4-9,12H,2-3,10-11,13H2,1H3,(H,20,21)
InChIKeyUPRVBRUNNTWFCL-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.14
Rot. Bonds5

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide (PubChem CID 7976705) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide
PubChem CID7976705
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H21NO3S/c1-2-14-4-6-15(7-5-14)20-19(21)13-24-16-8-9-17-18(12-16)23-11-3-10-22-17/h4-9,12H,2-3,10-11,13H2,1H3,(H,20,21)
InChIKeyUPRVBRUNNTWFCL-UHFFFAOYSA-N
XLogP4.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652743
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
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
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-(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
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-(propylcarbamoyl)acetamide
CID 7976626
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide
CID 26712228
N-(4-ethylphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 47262869

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide (CID 7976705) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CSc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide?
The InChIKey is UPRVBRUNNTWFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-2-14-4-6-15(7-5-14)20-19(21)13-24-16-8-9-17-18(12-16)23-11-3-10-22-17/h4-9,12H,2-3,10-11,13H2,1H3,(H,20,21).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide has a molecular weight of 343.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 7976705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).