N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide

C17H17NO3S — CID 26712232

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H17NO3S/c19-17(12-22-14-5-2-1-3-6-14)18-13-7-8-15-16(11-13)21-10-4-9-20-15/h1-3,5-8,11H,4,9-10,12H2,(H,18,19)
InChIKeyXCLNVSASDLMLKV-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.58
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide (PubChem CID 26712232) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
PubChem CID26712232
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H17NO3S/c19-17(12-22-14-5-2-1-3-6-14)18-13-7-8-15-16(11-13)21-10-4-9-20-15/h1-3,5-8,11H,4,9-10,12H2,(H,18,19)
InChIKeyXCLNVSASDLMLKV-UHFFFAOYSA-N
XLogP3.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide
CID 35431659
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)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18903952
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 8896524

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide (CID 26712232) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide?
The InChIKey is XCLNVSASDLMLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-17(12-22-14-5-2-1-3-6-14)18-13-7-8-15-16(11-13)21-10-4-9-20-15/h1-3,5-8,11H,4,9-10,12H2,(H,18,19).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide has a molecular weight of 315.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 26712232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).