N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide

C18H17Cl2NO3S — CID 7976703

IUPACN-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
SMILESCc1ccc(Cl)c(NC(=O)CSc2ccc3c(c2)OCCCO3)c1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-11-3-5-13(19)18(17(11)20)21-16(22)10-25-12-4-6-14-15(9-12)24-8-2-7-23-14/h3-6,9H,2,7-8,10H2,1H3,(H,21,22)
InChIKeyDIFRPJHKHPLKDI-UHFFFAOYSA-N
MW398.31 g/mol
LogP5.19
Rot. Bonds4

About N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide

N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide (PubChem CID 7976703) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
PubChem CID7976703
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC NameN-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
SMILESCc1ccc(Cl)c(NC(=O)CSc2ccc3c(c2)OCCCO3)c1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-11-3-5-13(19)18(17(11)20)21-16(22)10-25-12-4-6-14-15(9-12)24-8-2-7-23-14/h3-6,9H,2,7-8,10H2,1H3,(H,21,22)
InChIKeyDIFRPJHKHPLKDI-UHFFFAOYSA-N
XLogP5.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
N-(2,6-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976693
N-(5-chloro-2-pyridinyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 8004235
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 7976705
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
N-(4-tert-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652743
N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7458065
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(propylcarbamoyl)acetamide
CID 7976626
N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976544
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 9484865
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(6-methyl-2-pyridinyl)acetamide
CID 18107184
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 2641043

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The IUPAC name of N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide (CID 7976703) is N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The canonical SMILES for N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide is Cc1ccc(Cl)c(NC(=O)CSc2ccc3c(c2)OCCCO3)c1Cl.
What is the InChIKey of N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The InChIKey is DIFRPJHKHPLKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c1-11-3-5-13(19)18(17(11)20)21-16(22)10-25-12-4-6-14-15(9-12)24-8-2-7-23-14/h3-6,9H,2,7-8,10H2,1H3,(H,21,22).
What are the key properties of N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide has a molecular weight of 398.31 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide is sourced from PubChem (CID 7976703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).