N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide

C16H14Cl3NOS — CID 1193977

IUPACN-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H14Cl3NOS/c1-10-2-4-11(5-3-10)20-15(21)9-22-8-12-13(17)6-7-14(18)16(12)19/h2-7H,8-9H2,1H3,(H,20,21)
InChIKeyXQCXWFVTYAJGJA-UHFFFAOYSA-N
MW374.72 g/mol
LogP5.83
Rot. Bonds5

About N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide

N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide (PubChem CID 1193977) has the molecular formula C16H14Cl3NOS and a molecular weight of 374.72 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide
PubChem CID1193977
Molecular FormulaC16H14Cl3NOS
Molecular Weight374.72 g/mol
Exact Mass372.99
IUPAC NameN-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H14Cl3NOS/c1-10-2-4-11(5-3-10)20-15(21)9-22-8-12-13(17)6-7-14(18)16(12)19/h2-7H,8-9H2,1H3,(H,20,21)
InChIKeyXQCXWFVTYAJGJA-UHFFFAOYSA-N
XLogP5.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.72
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851
4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 7309260
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 126186044
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
N-(4-acetamidophenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 31549286
2-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9339469
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100508961
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
2-(2,3-dihydroxypropylsulfanyl)-N-(4-methylphenyl)acetamide
CID 79682862
2-[(4-methylphenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 7922333

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide (CID 1193977) is N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide is Cc1ccc(NC(=O)CSCc2c(Cl)ccc(Cl)c2Cl)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide?
The InChIKey is XQCXWFVTYAJGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NOS/c1-10-2-4-11(5-3-10)20-15(21)9-22-8-12-13(17)6-7-14(18)16(12)19/h2-7H,8-9H2,1H3,(H,20,21).
What are the key properties of N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide?
N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide has a molecular weight of 374.72 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(2,3,6-trichlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 1193977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).