methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate

C19H18F3N3O7S — CID 36514027

IUPACmethyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H18F3N3O7S/c1-31-18(26)16-12-13(25(27)28)2-7-17(16)23-8-10-24(11-9-23)33(29,30)15-5-3-14(4-6-15)32-19(20,21)22/h2-7,12H,8-11H2,1H3
InChIKeySMPLJUQCUQXZKW-UHFFFAOYSA-N
MW489.43 g/mol
LogP2.79
Rot. Bonds6

About methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate

methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate (PubChem CID 36514027) has the molecular formula C19H18F3N3O7S and a molecular weight of 489.43 g/mol. Its IUPAC name is methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate
PubChem CID36514027
Molecular FormulaC19H18F3N3O7S
Molecular Weight489.43 g/mol
Exact Mass489.08
IUPAC Namemethyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H18F3N3O7S/c1-31-18(26)16-12-13(25(27)28)2-7-17(16)23-8-10-24(11-9-23)33(29,30)15-5-3-14(4-6-15)32-19(20,21)22/h2-7,12H,8-11H2,1H3
InChIKeySMPLJUQCUQXZKW-UHFFFAOYSA-N
XLogP2.79
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-5-nitrophenyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24531915
methyl 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539415
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539991
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777368
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline
CID 55832458
methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25344150
methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
CID 36597297
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55540068
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate (CID 36514027) is methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate is COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate?
The InChIKey is SMPLJUQCUQXZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O7S/c1-31-18(26)16-12-13(25(27)28)2-7-17(16)23-8-10-24(11-9-23)33(29,30)15-5-3-14(4-6-15)32-19(20,21)22/h2-7,12H,8-11H2,1H3.
What are the key properties of methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate?
methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate has a molecular weight of 489.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate is sourced from PubChem (CID 36514027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).