[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate

C23H20N2O7S — CID 42983014

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C23H20N2O7S/c1-15-10-11-17(12-16(15)2)22(26)14-32-23(27)20-8-3-4-9-21(20)24-33(30,31)19-7-5-6-18(13-19)25(28)29/h3-13,24H,14H2,1-2H3
InChIKeyBMFNCTYYXOMKAV-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.05
Rot. Bonds8

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 42983014) has the molecular formula C23H20N2O7S and a molecular weight of 468.49 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
PubChem CID42983014
Molecular FormulaC23H20N2O7S
Molecular Weight468.49 g/mol
Exact Mass468.10
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C23H20N2O7S/c1-15-10-11-17(12-16(15)2)22(26)14-32-23(27)20-8-3-4-9-21(20)24-33(30,31)19-7-5-6-18(13-19)25(28)29/h3-13,24H,14H2,1-2H3
InChIKeyBMFNCTYYXOMKAV-UHFFFAOYSA-N
XLogP4.05
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.05
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

phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 3311794
(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16595511
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 55443815
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16796569
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 34137926
2-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 2966829
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 16521702
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 42969801
N,N-bis(2-methoxyethyl)-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 55531044
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752579
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 4966747
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate (CID 42983014) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate is Cc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is BMFNCTYYXOMKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7S/c1-15-10-11-17(12-16(15)2)22(26)14-32-23(27)20-8-3-4-9-21(20)24-33(30,31)19-7-5-6-18(13-19)25(28)29/h3-13,24H,14H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 468.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 42983014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).