methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate

C16H15NO3S — CID 807677

IUPACmethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C16H15NO3S/c1-20-16(19)12-7-9-13(10-8-12)17-15(18)11-21-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,18)
InChIKeyTVCOBPXJKDLKIX-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.20
Rot. Bonds5

About methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate

methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate (PubChem CID 807677) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
PubChem CID807677
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namemethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C16H15NO3S/c1-20-16(19)12-7-9-13(10-8-12)17-15(18)11-21-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,18)
InChIKeyTVCOBPXJKDLKIX-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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Related Compounds

ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
N-(4-iodophenyl)-2-phenylsulfanylacetamide
CID 2889258
N-(4-fluorophenyl)-2-phenylsulfanylacetamide
CID 532041
methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
CID 86933350
methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 23854147
4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
CID 47094711
2-phenylsulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1332250
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455
N-methyl-2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetamide
CID 134062919
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
2-(4-methoxyphenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28565140

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate (CID 807677) is methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate?
The InChIKey is TVCOBPXJKDLKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-20-16(19)12-7-9-13(10-8-12)17-15(18)11-21-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,18).
What are the key properties of methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate?
methyl 4-[(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 4-[(2-phenylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 807677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).