[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate

C23H21N3O7S — CID 42987268

IUPAC[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C23H21N3O7S/c1-15-3-7-19(8-4-15)25-34(31,32)21-13-5-17(6-14-21)23(28)33-16(2)22(27)24-18-9-11-20(12-10-18)26(29)30/h3-14,16,25H,1-2H3,(H,24,27)
InChIKeyHWVIRRGEYINUOU-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.89
Rot. Bonds8

About [1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate

[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 42987268) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is [1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID42987268
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C23H21N3O7S/c1-15-3-7-19(8-4-15)25-34(31,32)21-13-5-17(6-14-21)23(28)33-16(2)22(27)24-18-9-11-20(12-10-18)26(29)30/h3-14,16,25H,1-2H3,(H,24,27)
InChIKeyHWVIRRGEYINUOU-UHFFFAOYSA-N
XLogP3.89
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42977439
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2372389
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 7247773
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46619844
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42987263
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42966975
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522026
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoate
CID 2357635
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-fluorobenzoate
CID 24686418
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 98393753
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate (CID 42987268) is [1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of [1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is HWVIRRGEYINUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-15-3-7-19(8-4-15)25-34(31,32)21-13-5-17(6-14-21)23(28)33-16(2)22(27)24-18-9-11-20(12-10-18)26(29)30/h3-14,16,25H,1-2H3,(H,24,27).
What are the key properties of [1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 483.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42987268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).