[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate

C22H19N3O8S — CID 42967784

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C22H19N3O8S/c1-32-19-11-7-17(8-12-19)24-34(30,31)20-4-2-3-15(13-20)22(27)33-14-21(26)23-16-5-9-18(10-6-16)25(28)29/h2-13,24H,14H2,1H3,(H,23,26)
InChIKeyLNZDINVXPDEVRX-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.20
Rot. Bonds9

About [2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate

[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 42967784) has the molecular formula C22H19N3O8S and a molecular weight of 485.47 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID42967784
Molecular FormulaC22H19N3O8S
Molecular Weight485.47 g/mol
Exact Mass485.09
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C22H19N3O8S/c1-32-19-11-7-17(8-12-19)24-34(30,31)20-4-2-3-15(13-20)22(27)33-14-21(26)23-16-5-9-18(10-6-16)25(28)29/h2-13,24H,14H2,1H3,(H,23,26)
InChIKeyLNZDINVXPDEVRX-UHFFFAOYSA-N
XLogP3.20
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate 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-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
CID 3500250
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42968334
[2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 34131828
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 42969801
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2369538
[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4255164
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 42967784) is [2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is LNZDINVXPDEVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O8S/c1-32-19-11-7-17(8-12-19)24-34(30,31)20-4-2-3-15(13-20)22(27)33-14-21(26)23-16-5-9-18(10-6-16)25(28)29/h2-13,24H,14H2,1H3,(H,23,26).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 485.47 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42967784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).