methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate

C18H18BrN3O6S — CID 4639593

IUPACmethyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18BrN3O6S/c1-28-18(23)13-2-7-16(17(12-13)22(24)25)20-8-10-21(11-9-20)29(26,27)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3
InChIKeyAGUGPKUQSAPRGB-UHFFFAOYSA-N
MW484.33 g/mol
LogP2.65
Rot. Bonds5

About methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate

methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate (PubChem CID 4639593) has the molecular formula C18H18BrN3O6S and a molecular weight of 484.33 g/mol. Its IUPAC name is methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate
PubChem CID4639593
Molecular FormulaC18H18BrN3O6S
Molecular Weight484.33 g/mol
Exact Mass483.01
IUPAC Namemethyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18BrN3O6S/c1-28-18(23)13-2-7-16(17(12-13)22(24)25)20-8-10-21(11-9-20)29(26,27)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3
InChIKeyAGUGPKUQSAPRGB-UHFFFAOYSA-N
XLogP2.65
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate (CID 4639593) is methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate is COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate?
The InChIKey is AGUGPKUQSAPRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O6S/c1-28-18(23)13-2-7-16(17(12-13)22(24)25)20-8-10-21(11-9-20)29(26,27)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3.
What are the key properties of methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate?
methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate has a molecular weight of 484.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 4639593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).