(3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

C21H16ClFN2O6S — CID 2585364

IUPAC(3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H16ClFN2O6S/c1-24(16-7-5-15(23)6-8-16)32(29,30)18-9-10-20(22)19(12-18)21(26)31-13-14-3-2-4-17(11-14)25(27)28/h2-12H,13H2,1H3
InChIKeyMZJYWLXQQQMHLG-UHFFFAOYSA-N
MW478.89 g/mol
LogP4.57
Rot. Bonds7

About (3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

(3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (PubChem CID 2585364) has the molecular formula C21H16ClFN2O6S and a molecular weight of 478.89 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
PubChem CID2585364
Molecular FormulaC21H16ClFN2O6S
Molecular Weight478.89 g/mol
Exact Mass478.04
IUPAC Name(3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H16ClFN2O6S/c1-24(16-7-5-15(23)6-8-16)32(29,30)18-9-10-20(22)19(12-18)21(26)31-13-14-3-2-4-17(11-14)25(27)28/h2-12H,13H2,1H3
InChIKeyMZJYWLXQQQMHLG-UHFFFAOYSA-N
XLogP4.57
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-Nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
CID 4831322
Tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate
CID 68620097
methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate
CID 91432410
Ethyl 2-[[2-chloro-5-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]benzoate
CID 2336521
(2-Chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2338783
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2357491
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2358425
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2360391
[2-(4-Fluorophenyl)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2360507
5-[Benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoate
CID 2389219
2-Chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2396535
[2-(4-Fluorophenyl)-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
CID 2435871

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (CID 2585364) is (3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is MZJYWLXQQQMHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O6S/c1-24(16-7-5-15(23)6-8-16)32(29,30)18-9-10-20(22)19(12-18)21(26)31-13-14-3-2-4-17(11-14)25(27)28/h2-12H,13H2,1H3.
What are the key properties of (3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
(3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 478.89 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2585364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).