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

C18H18ClNO3S — CID 31322315

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO3S/c19-15-4-1-13(2-5-15)11-24-12-18(21)20-10-14-3-6-16-17(9-14)23-8-7-22-16/h1-6,9H,7-8,10-12H2,(H,20,21)
InChIKeyWEOPPCHGKRLECZ-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.66
Rot. Bonds6

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

2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (PubChem CID 31322315) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
PubChem CID31322315
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO3S/c19-15-4-1-13(2-5-15)11-24-12-18(21)20-10-14-3-6-16-17(9-14)23-8-7-22-16/h1-6,9H,7-8,10-12H2,(H,20,21)
InChIKeyWEOPPCHGKRLECZ-UHFFFAOYSA-N
XLogP3.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]acetamide
CID 17424665
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 78786604
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyacetamide
CID 31308040
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide
CID 33094692
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39549294
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 31136930

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (CID 31322315) is 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is O=C(CSCc1ccc(Cl)cc1)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
The InChIKey is WEOPPCHGKRLECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c19-15-4-1-13(2-5-15)11-24-12-18(21)20-10-14-3-6-16-17(9-14)23-8-7-22-16/h1-6,9H,7-8,10-12H2,(H,20,21).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide has a molecular weight of 363.87 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is sourced from PubChem (CID 31322315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).