ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate

C27H22N2O4S — CID 10695692

IUPACethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate
SMILESCCOC(=O)c1cc(-c2ccccc2)c(NSc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c1
InChIInChI=1S/C27H22N2O4S/c1-2-33-27(30)21-17-24(19-9-5-3-6-10-19)26(25(18-21)20-11-7-4-8-12-20)28-34-23-15-13-22(14-16-23)29(31)32/h3-18,28H,2H2,1H3
InChIKeyYVAIWPHGFKFWML-UHFFFAOYSA-N
MW470.55 g/mol
LogP7.22
Rot. Bonds8

About ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate

ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate (PubChem CID 10695692) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate
PubChem CID10695692
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Nameethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate
SMILESCCOC(=O)c1cc(-c2ccccc2)c(NSc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c1
InChIInChI=1S/C27H22N2O4S/c1-2-33-27(30)21-17-24(19-9-5-3-6-10-19)26(25(18-21)20-11-7-4-8-12-20)28-34-23-15-13-22(14-16-23)29(31)32/h3-18,28H,2H2,1H3
InChIKeyYVAIWPHGFKFWML-UHFFFAOYSA-N
XLogP7.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
ethyl 3-(2-hydroxy-4-nitrophenyl)benzoate
CID 11044381
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 17361192
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate?
The IUPAC name of ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate (CID 10695692) is ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate.
What is the SMILES notation for ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate?
The canonical SMILES for ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate is CCOC(=O)c1cc(-c2ccccc2)c(NSc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c1.
What is the InChIKey of ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate?
The InChIKey is YVAIWPHGFKFWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-2-33-27(30)21-17-24(19-9-5-3-6-10-19)26(25(18-21)20-11-7-4-8-12-20)28-34-23-15-13-22(14-16-23)29(31)32/h3-18,28H,2H2,1H3.
What are the key properties of ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate?
ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate has a molecular weight of 470.55 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-nitrophenyl)sulfanylamino]-3,5-diphenylbenzoate is sourced from PubChem (CID 10695692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).