N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide

C18H18ClNO3S — CID 51278824

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCC(=O)Nc2cc3c(cc2Cl)OCCO3)cc1
InChIInChI=1S/C18H18ClNO3S/c1-12-2-4-13(5-3-12)10-24-11-18(21)20-15-9-17-16(8-14(15)19)22-6-7-23-17/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21)
InChIKeyMZFPIBJHLKZBHH-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.29
Rot. Bonds5

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (PubChem CID 51278824) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
PubChem CID51278824
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCC(=O)Nc2cc3c(cc2Cl)OCCO3)cc1
InChIInChI=1S/C18H18ClNO3S/c1-12-2-4-13(5-3-12)10-24-11-18(21)20-15-9-17-16(8-14(15)19)22-6-7-23-17/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21)
InChIKeyMZFPIBJHLKZBHH-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 30797850
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 36569963
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetamide
CID 55735552
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dimethylanilino)acetamide
CID 30534293
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 8712604
ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate
CID 46771159
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773095
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 36916922
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085
2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide;hydrochloride
CID 119275630
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 92680272

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (CID 51278824) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is Cc1ccc(CSCC(=O)Nc2cc3c(cc2Cl)OCCO3)cc1.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is MZFPIBJHLKZBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-12-2-4-13(5-3-12)10-24-11-18(21)20-15-9-17-16(8-14(15)19)22-6-7-23-17/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 363.87 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 51278824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).