[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C17H15ClN2O5S — CID 8853834

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5S/c18-12-6-7-14(15(10-12)20(23)24)19-16(21)11-25-17(22)8-9-26-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,19,21)
InChIKeyQYNXGMDIEMHCRL-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.91
Rot. Bonds8

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 8853834) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID8853834
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5S/c18-12-6-7-14(15(10-12)20(23)24)19-16(21)11-25-17(22)8-9-26-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,19,21)
InChIKeyQYNXGMDIEMHCRL-UHFFFAOYSA-N
XLogP3.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.91
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'}

Analyze [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate 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

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42962937
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4843748
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4262340
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131
N-(4-methoxy-2-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975810
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 8865202
[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 35695274
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23851547
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718393

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 8853834) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is QYNXGMDIEMHCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c18-12-6-7-14(15(10-12)20(23)24)19-16(21)11-25-17(22)8-9-26-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,19,21).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 394.84 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 8853834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).