2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide

C16H14Cl2N2O3S — CID 17309830

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2O3S/c1-10-6-12(20(22)23)3-5-15(10)19-16(21)9-24-8-11-2-4-13(17)14(18)7-11/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyIDFIYLKWROVWMG-UHFFFAOYSA-N
MW385.27 g/mol
LogP5.08
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide

2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 17309830) has the molecular formula C16H14Cl2N2O3S and a molecular weight of 385.27 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID17309830
Molecular FormulaC16H14Cl2N2O3S
Molecular Weight385.27 g/mol
Exact Mass384.01
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2O3S/c1-10-6-12(20(22)23)3-5-15(10)19-16(21)9-24-8-11-2-4-13(17)14(18)7-11/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyIDFIYLKWROVWMG-UHFFFAOYSA-N
XLogP5.08
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.27
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 134064971
2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 110923536
N-(3-chloro-2-methylphenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309878
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8798879
N-(2-hydroxy-4-methylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 9349754
N-(2-chloro-5-nitrophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 17359160
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 92673077
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 35950250
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753437
N-(4-bromo-2-fluorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309874
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 17309830) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is IDFIYLKWROVWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S/c1-10-6-12(20(22)23)3-5-15(10)19-16(21)9-24-8-11-2-4-13(17)14(18)7-11/h2-7H,8-9H2,1H3,(H,19,21).
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 385.27 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 17309830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).