ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate

C24H23NO4S — CID 92675667

IUPACethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C24H23NO4S/c1-2-28-24(27)21-10-6-7-11-22(21)25-23(26)18-12-14-19(15-13-18)29-16-17-30-20-8-4-3-5-9-20/h3-15H,2,16-17H2,1H3,(H,25,26)
InChIKeyVCTRPWKCBGRNHN-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.29
Rot. Bonds9

About ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate

ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate (PubChem CID 92675667) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate
PubChem CID92675667
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Nameethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C24H23NO4S/c1-2-28-24(27)21-10-6-7-11-22(21)25-23(26)18-12-14-19(15-13-18)29-16-17-30-20-8-4-3-5-9-20/h3-15H,2,16-17H2,1H3,(H,25,26)
InChIKeyVCTRPWKCBGRNHN-UHFFFAOYSA-N
XLogP5.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-hexoxybenzoyl)amino]benzoate
CID 19170768
N-(2,3-dimethylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 53284080
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
N-(4-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 38003479
N-(2,6-diethylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28635770
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
N-(4-acetamidophenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28635830
methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate
CID 99949786
methyl 2-[(4-pentoxybenzoyl)amino]benzoate
CID 4935100
N-(3-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28571355

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate (CID 92675667) is ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccc(OCCSc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate?
The InChIKey is VCTRPWKCBGRNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-2-28-24(27)21-10-6-7-11-22(21)25-23(26)18-12-14-19(15-13-18)29-16-17-30-20-8-4-3-5-9-20/h3-15H,2,16-17H2,1H3,(H,25,26).
What are the key properties of ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate?
ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate has a molecular weight of 421.52 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate is sourced from PubChem (CID 92675667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).