phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate

C22H18N2O7S — CID 3311794

IUPACphenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H18N2O7S/c1-15-11-12-17(24(27)28)13-21(15)32(29,30)23-19-10-6-5-9-18(19)22(26)31-14-20(25)16-7-3-2-4-8-16/h2-13,23H,14H2,1H3
InChIKeyWCWZBDDWBBZQRY-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.74
Rot. Bonds8

About phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate

phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate (PubChem CID 3311794) has the molecular formula C22H18N2O7S and a molecular weight of 454.46 g/mol. Its IUPAC name is phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namephenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
PubChem CID3311794
Molecular FormulaC22H18N2O7S
Molecular Weight454.46 g/mol
Exact Mass454.08
IUPAC Namephenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H18N2O7S/c1-15-11-12-17(24(27)28)13-21(15)32(29,30)23-19-10-6-5-9-18(19)22(26)31-14-20(25)16-7-3-2-4-8-16/h2-13,23H,14H2,1H3
InChIKeyWCWZBDDWBBZQRY-UHFFFAOYSA-N
XLogP3.74
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.74
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

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 42983014
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 4966747
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 16797488
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 40938318
2-[(2-methyl-5-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 40690037
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
CID 3522794
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
phenacyl 2-(4-nitrophenyl)sulfonylbenzoate
CID 1294907
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627
N-(2-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7107842

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate (CID 3311794) is phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is WCWZBDDWBBZQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7S/c1-15-11-12-17(24(27)28)13-21(15)32(29,30)23-19-10-6-5-9-18(19)22(26)31-14-20(25)16-7-3-2-4-8-16/h2-13,23H,14H2,1H3.
What are the key properties of phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 454.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 3311794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).