N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

C18H17Cl2NO3S — CID 4790552

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
SMILESCC(NC(=O)CSc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-11(14-4-2-12(19)8-15(14)20)21-18(22)10-25-13-3-5-16-17(9-13)24-7-6-23-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,22)
InChIKeyVCWJAZLQLMVXRH-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.73
Rot. Bonds5

About N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (PubChem CID 4790552) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
PubChem CID4790552
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
SMILESCC(NC(=O)CSc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-11(14-4-2-12(19)8-15(14)20)21-18(22)10-25-13-3-5-16-17(9-13)24-7-6-23-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,22)
InChIKeyVCWJAZLQLMVXRH-UHFFFAOYSA-N
XLogP4.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976701
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
N-[1-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxyphenyl)sulfanylacetamide
CID 55837152
N-[1-(2,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42925134
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 42988814
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253836
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737211
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 25401910
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809
2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 4805905

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (CID 4790552) is N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is CC(NC(=O)CSc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The InChIKey is VCWJAZLQLMVXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c1-11(14-4-2-12(19)8-15(14)20)21-18(22)10-25-13-3-5-16-17(9-13)24-7-6-23-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,22).
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide has a molecular weight of 398.31 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 4790552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).