2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine

C9H14Br2N4O2S — CID 106468408

IUPAC2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCCCC1CBr
InChIInChI=1S/C9H14Br2N4O2S/c1-14-9(8(11)12-13-14)18(16,17)15-5-3-2-4-7(15)6-10/h7H,2-6H2,1H3
InChIKeyKYPXVOMAYGMJEB-UHFFFAOYSA-N
MW402.11 g/mol
LogP1.52
Rot. Bonds3

About 2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine

2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine (PubChem CID 106468408) has the molecular formula C9H14Br2N4O2S and a molecular weight of 402.11 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
PubChem CID106468408
Molecular FormulaC9H14Br2N4O2S
Molecular Weight402.11 g/mol
Exact Mass399.92
IUPAC Name2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCCCC1CBr
InChIInChI=1S/C9H14Br2N4O2S/c1-14-9(8(11)12-13-14)18(16,17)15-5-3-2-4-7(15)6-10/h7H,2-6H2,1H3
InChIKeyKYPXVOMAYGMJEB-UHFFFAOYSA-N
XLogP1.52
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.11
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 106468138
4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468404
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane
CID 106466729
(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 106465832
5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole
CID 106315994
4-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 106467625
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742367
1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
CID 106466551
5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide
CID 106367508
5-bromo-N,3-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]triazole-4-sulfonamide
CID 106468079
2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81327929
1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane
CID 80677173

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine?
The IUPAC name of 2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine (CID 106468408) is 2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine is Cn1nnc(Br)c1S(=O)(=O)N1CCCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine?
The InChIKey is KYPXVOMAYGMJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2N4O2S/c1-14-9(8(11)12-13-14)18(16,17)15-5-3-2-4-7(15)6-10/h7H,2-6H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine?
2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine has a molecular weight of 402.11 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 106468408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).