1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine

C12H16BrN3O4S — CID 120725624

IUPAC1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
SMILESCC1NCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)C1C
InChIInChI=1S/C12H16BrN3O4S/c1-8-9(2)15(6-5-14-8)21(19,20)10-3-4-12(16(17)18)11(13)7-10/h3-4,7-9,14H,5-6H2,1-2H3
InChIKeyVZNZWFAKMOWQGT-UHFFFAOYSA-N
MW378.25 g/mol
LogP1.73
Rot. Bonds3

About 1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine

1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine (PubChem CID 120725624) has the molecular formula C12H16BrN3O4S and a molecular weight of 378.25 g/mol. Its IUPAC name is 1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
PubChem CID120725624
Molecular FormulaC12H16BrN3O4S
Molecular Weight378.25 g/mol
Exact Mass377.00
IUPAC Name1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
SMILESCC1NCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)C1C
InChIInChI=1S/C12H16BrN3O4S/c1-8-9(2)15(6-5-14-8)21(19,20)10-3-4-12(16(17)18)11(13)7-10/h3-4,7-9,14H,5-6H2,1-2H3
InChIKeyVZNZWFAKMOWQGT-UHFFFAOYSA-N
XLogP1.73
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 51.73
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

1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981813
1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725790
1-(4-bromo-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725401
1-(4-bromo-3-chlorophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725927
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084
1-(3-bromo-4-nitrophenyl)sulfonylpiperazine
CID 119961499
1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726038
1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725861
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120725621
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725892
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725829
1-(3,5-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726080

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine?
The IUPAC name of 1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine (CID 120725624) is 1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine.
What is the SMILES notation for 1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine?
The canonical SMILES for 1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine is CC1NCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)C1C.
What is the InChIKey of 1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine?
The InChIKey is VZNZWFAKMOWQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S/c1-8-9(2)15(6-5-14-8)21(19,20)10-3-4-12(16(17)18)11(13)7-10/h3-4,7-9,14H,5-6H2,1-2H3.
What are the key properties of 1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine?
1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine has a molecular weight of 378.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine is sourced from PubChem (CID 120725624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).