methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate

C16H14Cl2N2O3S — CID 54154831

IUPACmethyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate
SMILESCOC(=O)c1c(Cl)cc(Cl)cc1NC(=O)CSc1ccc(N)cc1
InChIInChI=1S/C16H14Cl2N2O3S/c1-23-16(22)15-12(18)6-9(17)7-13(15)20-14(21)8-24-11-4-2-10(19)3-5-11/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyOKHGXFAISYAGPT-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.09
Rot. Bonds5

About methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate

methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate (PubChem CID 54154831) has the molecular formula C16H14Cl2N2O3S and a molecular weight of 385.27 g/mol. Its IUPAC name is methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate
PubChem CID54154831
Molecular FormulaC16H14Cl2N2O3S
Molecular Weight385.27 g/mol
Exact Mass384.01
IUPAC Namemethyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate
SMILESCOC(=O)c1c(Cl)cc(Cl)cc1NC(=O)CSc1ccc(N)cc1
InChIInChI=1S/C16H14Cl2N2O3S/c1-23-16(22)15-12(18)6-9(17)7-13(15)20-14(21)8-24-11-4-2-10(19)3-5-11/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyOKHGXFAISYAGPT-UHFFFAOYSA-N
XLogP4.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
CID 43298970
methyl 2-[(2-bromoacetyl)amino]-4,6-dichlorobenzoate
CID 22364769
methyl 3-[[2-(4-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 25116305
N-(5-amino-2-fluorophenyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 29283740
methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19630169
methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 56982721
2-(4-tert-butylphenyl)sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 5197742
2-(4-aminophenyl)sulfanyl-N-(2,6-dichlorophenyl)acetamide
CID 43299333
methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate
CID 67726333
2-(4-aminophenyl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 3846730
N-(2-chloro-4-iodophenyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 2294415
methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate
CID 68817719

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate?
The IUPAC name of methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate (CID 54154831) is methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate.
What is the SMILES notation for methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate?
The canonical SMILES for methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate is COC(=O)c1c(Cl)cc(Cl)cc1NC(=O)CSc1ccc(N)cc1.
What is the InChIKey of methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate?
The InChIKey is OKHGXFAISYAGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S/c1-23-16(22)15-12(18)6-9(17)7-13(15)20-14(21)8-24-11-4-2-10(19)3-5-11/h2-7H,8,19H2,1H3,(H,20,21).
What are the key properties of methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate?
methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate has a molecular weight of 385.27 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate is sourced from PubChem (CID 54154831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).