[2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate

C26H26N2O7S — CID 25049438

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate
SMILESCCCCc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C)cc1
InChIInChI=1S/C26H26N2O7S/c1-3-4-5-19-7-12-22(13-8-19)27-36(33,34)25-16-21(9-6-18(25)2)26(30)35-17-24(29)20-10-14-23(15-11-20)28(31)32/h6-16,27H,3-5,17H2,1-2H3
InChIKeyOODDXKLNQSWTTL-UHFFFAOYSA-N
MW510.57 g/mol
LogP5.09
Rot. Bonds11

About [2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate

[2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 25049438) has the molecular formula C26H26N2O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate
PubChem CID25049438
Molecular FormulaC26H26N2O7S
Molecular Weight510.57 g/mol
Exact Mass510.15
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate
SMILESCCCCc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C)cc1
InChIInChI=1S/C26H26N2O7S/c1-3-4-5-19-7-12-22(13-8-19)27-36(33,34)25-16-21(9-6-18(25)2)26(30)35-17-24(29)20-10-14-23(15-11-20)28(31)32/h6-16,27H,3-5,17H2,1-2H3
InChIKeyOODDXKLNQSWTTL-UHFFFAOYSA-N
XLogP5.09
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
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-acetamidoanilino)-1-oxopropan-2-yl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate
CID 25039319
N-(2-aminoethyl)-3-[(4-butylphenyl)sulfamoyl]-4-methylbenzamide
CID 119384310
(2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 18281811
[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262511
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 3311794
[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262054
butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
CID 8822475
N-(4-butylphenyl)-2-(4-nitroanilino)acetamide
CID 9082113
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25036705
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823612

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate (CID 25049438) is [2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate is CCCCc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C)cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is OODDXKLNQSWTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7S/c1-3-4-5-19-7-12-22(13-8-19)27-36(33,34)25-16-21(9-6-18(25)2)26(30)35-17-24(29)20-10-14-23(15-11-20)28(31)32/h6-16,27H,3-5,17H2,1-2H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 510.57 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 25049438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).