[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate

C23H21N3O8S — CID 42969801

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C23H21N3O8S/c1-15-10-11-17(26(29)30)13-20(15)24-22(27)14-34-23(28)16-6-5-7-18(12-16)35(31,32)25-19-8-3-4-9-21(19)33-2/h3-13,25H,14H2,1-2H3,(H,24,27)
InChIKeyYWUKIHILCRFNBF-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.51
Rot. Bonds9

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 42969801) has the molecular formula C23H21N3O8S and a molecular weight of 499.50 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
PubChem CID42969801
Molecular FormulaC23H21N3O8S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C23H21N3O8S/c1-15-10-11-17(26(29)30)13-20(15)24-22(27)14-34-23(28)16-6-5-7-18(12-16)35(31,32)25-19-8-3-4-9-21(19)33-2/h3-13,25H,14H2,1-2H3,(H,24,27)
InChIKeyYWUKIHILCRFNBF-UHFFFAOYSA-N
XLogP3.51
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.51
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'}

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Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313696
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2090482
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605
[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42967784
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 43012374
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
(1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
CID 4853346
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
CID 3522794
N-(3,5-dimethylphenyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 26696362

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate (CID 42969801) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate is COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is YWUKIHILCRFNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O8S/c1-15-10-11-17(26(29)30)13-20(15)24-22(27)14-34-23(28)16-6-5-7-18(12-16)35(31,32)25-19-8-3-4-9-21(19)33-2/h3-13,25H,14H2,1-2H3,(H,24,27).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 499.50 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42969801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).