1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine

C11H14BrN3O4S — CID 119982172

IUPAC1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H14BrN3O4S/c1-8-7-14(5-4-13-8)20(18,19)11-3-2-9(12)6-10(11)15(16)17/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyFVTUZELAUAFUKT-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.34
Rot. Bonds3

About 1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine

1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine (PubChem CID 119982172) has the molecular formula C11H14BrN3O4S and a molecular weight of 364.22 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine
PubChem CID119982172
Molecular FormulaC11H14BrN3O4S
Molecular Weight364.22 g/mol
Exact Mass362.99
IUPAC Name1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H14BrN3O4S/c1-8-7-14(5-4-13-8)20(18,19)11-3-2-9(12)6-10(11)15(16)17/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyFVTUZELAUAFUKT-UHFFFAOYSA-N
XLogP1.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710377
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989517
1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981813
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665530
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449190
(3R)-1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975127
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine (CID 119982172) is 1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine is CC1CN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CCN1.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine?
The InChIKey is FVTUZELAUAFUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4S/c1-8-7-14(5-4-13-8)20(18,19)11-3-2-9(12)6-10(11)15(16)17/h2-3,6,8,13H,4-5,7H2,1H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine?
1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine has a molecular weight of 364.22 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 119982172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).