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

C17H17NO3S — CID 2302545

IUPACethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-2-21-17(20)13-8-10-14(11-9-13)18-16(19)12-22-15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyPSZYYZMICBJVSF-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.59
Rot. Bonds6

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

ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate (PubChem CID 2302545) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
PubChem CID2302545
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Nameethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-2-21-17(20)13-8-10-14(11-9-13)18-16(19)12-22-15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyPSZYYZMICBJVSF-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785292
ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782234
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791
ethyl 4-[[2-[4-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782235
ethyl 4-[[2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23095935
ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
CID 8853703
ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 18901321
ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 3312624
ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate
CID 3420060

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate (CID 2302545) is ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate?
The InChIKey is PSZYYZMICBJVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-2-21-17(20)13-8-10-14(11-9-13)18-16(19)12-22-15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate?
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate has a molecular weight of 315.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 2302545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).