[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

C23H21N3O8S — CID 2090482

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C23H21N3O8S/c1-15-3-7-17(8-4-15)25-35(31,32)19-10-5-16(6-11-19)23(28)34-14-22(27)24-20-13-18(26(29)30)9-12-21(20)33-2/h3-13,25H,14H2,1-2H3,(H,24,27)
InChIKeyMUZAVBDMFIUSMI-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.51
Rot. Bonds9

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2090482) has the molecular formula C23H21N3O8S and a molecular weight of 499.50 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2090482
Molecular FormulaC23H21N3O8S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C23H21N3O8S/c1-15-3-7-17(8-4-15)25-35(31,32)19-10-5-16(6-11-19)23(28)34-14-22(27)24-20-13-18(26(29)30)9-12-21(20)33-2/h3-13,25H,14H2,1-2H3,(H,24,27)
InChIKeyMUZAVBDMFIUSMI-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

N-(2-methoxy-5-nitrophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 1251026
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 42969801
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413357
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2715200
[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42967784
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (CID 2090482) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is MUZAVBDMFIUSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O8S/c1-15-3-7-17(8-4-15)25-35(31,32)19-10-5-16(6-11-19)23(28)34-14-22(27)24-20-13-18(26(29)30)9-12-21(20)33-2/h3-13,25H,14H2,1-2H3,(H,24,27).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)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-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2090482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).