methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate

C16H15NO3S — CID 2272355

IUPACmethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ccccc1
InChIInChI=1S/C16H15NO3S/c1-20-16(19)13-9-5-6-10-14(13)17-15(18)11-21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18)
InChIKeyOXYKUCGUWCMDHZ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.20
Rot. Bonds5

About methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate

methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate (PubChem CID 2272355) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate
PubChem CID2272355
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namemethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ccccc1
InChIInChI=1S/C16H15NO3S/c1-20-16(19)13-9-5-6-10-14(13)17-15(18)11-21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18)
InChIKeyOXYKUCGUWCMDHZ-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate?
The IUPAC name of methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate (CID 2272355) is methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate?
The canonical SMILES for methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1ccccc1.
What is the InChIKey of methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate?
The InChIKey is OXYKUCGUWCMDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-20-16(19)13-9-5-6-10-14(13)17-15(18)11-21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18).
What are the key properties of methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate?
methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate has a molecular weight of 301.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-phenylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 2272355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).