2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide

C19H20ClNO3S — CID 112768996

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSCc2cc(Cl)cc3c2OCOC3)cc1
InChIInChI=1S/C19H20ClNO3S/c1-2-13-3-5-17(6-4-13)21-18(22)11-25-10-15-8-16(20)7-14-9-23-12-24-19(14)15/h3-8H,2,9-12H2,1H3,(H,21,22)
InChIKeyHYIIMPJCESDHLT-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.64
Rot. Bonds6

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 112768996) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide
PubChem CID112768996
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSCc2cc(Cl)cc3c2OCOC3)cc1
InChIInChI=1S/C19H20ClNO3S/c1-2-13-3-5-17(6-4-13)21-18(22)11-25-10-15-8-16(20)7-14-9-23-12-24-19(14)15/h3-8H,2,9-12H2,1H3,(H,21,22)
InChIKeyHYIIMPJCESDHLT-UHFFFAOYSA-N
XLogP4.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide
CID 10173061
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 9286967
2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 37029479
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 17373178
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 99824637
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7731832
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 100523985
N-(4-butylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 2206380
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 35148096
N-(4-ethylphenyl)-2-phenylacetamide
CID 2684383

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide (CID 112768996) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CSCc2cc(Cl)cc3c2OCOC3)cc1.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide?
The InChIKey is HYIIMPJCESDHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-2-13-3-5-17(6-4-13)21-18(22)11-25-10-15-8-16(20)7-14-9-23-12-24-19(14)15/h3-8H,2,9-12H2,1H3,(H,21,22).
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 377.89 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 112768996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).