1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine

C10H13BrN4O4S — CID 83084840

IUPAC1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1cccnc1N1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C10H13BrN4O4S/c11-8-20(18,19)14-6-4-13(5-7-14)10-9(15(16)17)2-1-3-12-10/h1-3H,4-8H2
InChIKeyKJNUFFFWQCAVKO-UHFFFAOYSA-N
MW365.21 g/mol
LogP0.79
Rot. Bonds4

About 1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine

1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine (PubChem CID 83084840) has the molecular formula C10H13BrN4O4S and a molecular weight of 365.21 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
PubChem CID83084840
Molecular FormulaC10H13BrN4O4S
Molecular Weight365.21 g/mol
Exact Mass363.98
IUPAC Name1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1cccnc1N1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C10H13BrN4O4S/c11-8-20(18,19)14-6-4-13(5-7-14)10-9(15(16)17)2-1-3-12-10/h1-3H,4-8H2
InChIKeyKJNUFFFWQCAVKO-UHFFFAOYSA-N
XLogP0.79
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 63664883
1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 9111511
4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26437253
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9195567
1-(2,4-difluorophenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 8567614
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
2-(3,3-difluoropyrrolidin-1-yl)-3-nitropyridine
CID 86811016
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 167898519

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine (CID 83084840) is 1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine is O=[N+]([O-])c1cccnc1N1CCN(S(=O)(=O)CBr)CC1.
What is the InChIKey of 1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine?
The InChIKey is KJNUFFFWQCAVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O4S/c11-8-20(18,19)14-6-4-13(5-7-14)10-9(15(16)17)2-1-3-12-10/h1-3H,4-8H2.
What are the key properties of 1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine?
1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine has a molecular weight of 365.21 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 83084840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).