methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate

C18H19N3O6S — CID 175829123

IUPACmethyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2)cc1
InChIInChI=1S/C18H19N3O6S/c1-27-18(22)14-8-6-13(7-9-14)15-12-20(11-10-19-15)28(25,26)17-5-3-2-4-16(17)21(23)24/h2-9,15,19H,10-12H2,1H3
InChIKeyWYFPJWXEAZUNKP-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.72
Rot. Bonds5

About methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate

methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate (PubChem CID 175829123) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate
PubChem CID175829123
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Namemethyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2)cc1
InChIInChI=1S/C18H19N3O6S/c1-27-18(22)14-8-6-13(7-9-14)15-12-20(11-10-19-15)28(25,26)17-5-3-2-4-16(17)21(23)24/h2-9,15,19H,10-12H2,1H3
InChIKeyWYFPJWXEAZUNKP-UHFFFAOYSA-N
XLogP1.72
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.72
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

3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate
CID 134947655
tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate
CID 67051720
methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 55536084
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
CID 166158628
tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246167
methyl 3-methyl-4-(3-methylpiperazin-1-yl)sulfonylbenzoate
CID 119982237
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 118024625
3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 90608906
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
CID 69299969

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate (CID 175829123) is methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate is COC(=O)c1ccc(C2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2)cc1.
What is the InChIKey of methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate?
The InChIKey is WYFPJWXEAZUNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-27-18(22)14-8-6-13(7-9-14)15-12-20(11-10-19-15)28(25,26)17-5-3-2-4-16(17)21(23)24/h2-9,15,19H,10-12H2,1H3.
What are the key properties of methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate?
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate has a molecular weight of 405.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate is sourced from PubChem (CID 175829123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).