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

C23H21NO3S — CID 2886867

IUPACethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21NO3S/c1-2-27-23(26)18-13-15-19(16-14-18)24-22(25)21(17-9-5-3-6-10-17)28-20-11-7-4-8-12-20/h3-16,21H,2H2,1H3,(H,24,25)
InChIKeyWVIBBYDJJFEMNY-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.34
Rot. Bonds7

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

ethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate (PubChem CID 2886867) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate
PubChem CID2886867
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Nameethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21NO3S/c1-2-27-23(26)18-13-15-19(16-14-18)24-22(25)21(17-9-5-3-6-10-17)28-20-11-7-4-8-12-20/h3-16,21H,2H2,1H3,(H,24,25)
InChIKeyWVIBBYDJJFEMNY-UHFFFAOYSA-N
XLogP5.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Ethyl 4-[(2-methylbenzoyl)amino]benzoate
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4-[(Bicyclo[4.1.0]heptane-7-carbonyl)-amino]-benzoic acid ethyl ester
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Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
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4-(Propylsulfonyl)benzyl 4-(acetylamino)benzoate
CID 1300264
2-Phenylethyl 4-acetamidobenzoate
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CID 2492710

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate (CID 2886867) is ethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate?
The InChIKey is WVIBBYDJJFEMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-2-27-23(26)18-13-15-19(16-14-18)24-22(25)21(17-9-5-3-6-10-17)28-20-11-7-4-8-12-20/h3-16,21H,2H2,1H3,(H,24,25).
What are the key properties of ethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate?
ethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate has a molecular weight of 391.49 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 2886867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).