methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate

C17H16ClNO3S — CID 875754

IUPACmethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO3S/c1-22-17(21)14-4-2-3-5-15(14)19-16(20)11-23-10-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyQDQRDERQJSDFHY-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.00
Rot. Bonds6

About methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate (PubChem CID 875754) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
PubChem CID875754
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Namemethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO3S/c1-22-17(21)14-4-2-3-5-15(14)19-16(20)11-23-10-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyQDQRDERQJSDFHY-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 8580172
N-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 1278117
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2075755
methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773484
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108949851
methyl 2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 40710844
methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 112780982
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]benzoate
CID 721359
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43431236
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4153660
methyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 108507696
methyl 2-[[2-(4-chlorobenzoyl)oxyacetyl]amino]benzoate
CID 2629462

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate (CID 875754) is methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The InChIKey is QDQRDERQJSDFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-22-17(21)14-4-2-3-5-15(14)19-16(20)11-23-10-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate has a molecular weight of 349.84 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 875754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).