2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C18H18ClNO3S — CID 42885351

IUPAC2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCC(SCC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1Cl
InChIInChI=1S/C18H18ClNO3S/c1-12(14-4-2-3-5-15(14)19)24-11-18(21)20-13-6-7-16-17(10-13)23-9-8-22-16/h2-7,10,12H,8-9,11H2,1H3,(H,20,21)
InChIKeyWCZMREBSLKRVFW-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.54
Rot. Bonds5

About 2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 42885351) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID42885351
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCC(SCC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1Cl
InChIInChI=1S/C18H18ClNO3S/c1-12(14-4-2-3-5-15(14)19)24-11-18(21)20-13-6-7-16-17(10-13)23-9-8-22-16/h2-7,10,12H,8-9,11H2,1H3,(H,20,21)
InChIKeyWCZMREBSLKRVFW-UHFFFAOYSA-N
XLogP4.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-chlorophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 18085953
2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 31848144
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
N-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]propanamide
CID 46571319
N'-(3-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108955118
1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea
CID 17182509
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7466947
2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26417495
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)acetamide
CID 43389718
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43236461
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 42885351) is 2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CC(SCC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1Cl.
What is the InChIKey of 2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is WCZMREBSLKRVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-12(14-4-2-3-5-15(14)19)24-11-18(21)20-13-6-7-16-17(10-13)23-9-8-22-16/h2-7,10,12H,8-9,11H2,1H3,(H,20,21).
What are the key properties of 2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 363.87 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 42885351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).