1-(3-bromo-4-nitrophenyl)sulfonylpiperazine

C10H12BrN3O4S — CID 119961499

IUPAC1-(3-bromo-4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCNCC2)cc1Br
InChIInChI=1S/C10H12BrN3O4S/c11-9-7-8(1-2-10(9)14(15)16)19(17,18)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2
InChIKeyQMRFAVYZJMWGRQ-UHFFFAOYSA-N
MW350.19 g/mol
LogP0.95
Rot. Bonds3

About 1-(3-bromo-4-nitrophenyl)sulfonylpiperazine

1-(3-bromo-4-nitrophenyl)sulfonylpiperazine (PubChem CID 119961499) has the molecular formula C10H12BrN3O4S and a molecular weight of 350.19 g/mol. Its IUPAC name is 1-(3-bromo-4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-4-nitrophenyl)sulfonylpiperazine
PubChem CID119961499
Molecular FormulaC10H12BrN3O4S
Molecular Weight350.19 g/mol
Exact Mass348.97
IUPAC Name1-(3-bromo-4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCNCC2)cc1Br
InChIInChI=1S/C10H12BrN3O4S/c11-9-7-8(1-2-10(9)14(15)16)19(17,18)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2
InChIKeyQMRFAVYZJMWGRQ-UHFFFAOYSA-N
XLogP0.95
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 50.95
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-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963568
1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725624
3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966169
1-(5-chloro-2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119961906
1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
CID 119961758
1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 120714823
3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960387
1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963513
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 120706977
1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine
CID 71635629
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(3-bromo-4-nitrophenyl)sulfonylpiperazine (CID 119961499) is 1-(3-bromo-4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3-bromo-4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(3-bromo-4-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCNCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-nitrophenyl)sulfonylpiperazine?
The InChIKey is QMRFAVYZJMWGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4S/c11-9-7-8(1-2-10(9)14(15)16)19(17,18)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2.
What are the key properties of 1-(3-bromo-4-nitrophenyl)sulfonylpiperazine?
1-(3-bromo-4-nitrophenyl)sulfonylpiperazine has a molecular weight of 350.19 g/mol, XLogP of 0.95, 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)sulfonylpiperazine is sourced from PubChem (CID 119961499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).