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

C9H14Br2N4O2S — CID 106468404

IUPAC4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCC(CBr)CC1
InChIInChI=1S/C9H14Br2N4O2S/c1-14-9(8(11)12-13-14)18(16,17)15-4-2-7(6-10)3-5-15/h7H,2-6H2,1H3
InChIKeyGTEJDNCQJMLQJE-UHFFFAOYSA-N
MW402.11 g/mol
LogP1.37
Rot. Bonds3

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

4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine (PubChem CID 106468404) has the molecular formula C9H14Br2N4O2S and a molecular weight of 402.11 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
PubChem CID106468404
Molecular FormulaC9H14Br2N4O2S
Molecular Weight402.11 g/mol
Exact Mass399.92
IUPAC Name4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCC(CBr)CC1
InChIInChI=1S/C9H14Br2N4O2S/c1-14-9(8(11)12-13-14)18(16,17)15-4-2-7(6-10)3-5-15/h7H,2-6H2,1H3
InChIKeyGTEJDNCQJMLQJE-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
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

4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 86807998
2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468408
3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 106467109
N-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 106466705
5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide
CID 106367508
N-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]acetamide
CID 106468175
methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate
CID 103354558
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 106468138
methyl N-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 103354671
1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
CID 106466551
(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 106465832
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
CID 103354637

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine (CID 106468404) is 4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine is Cn1nnc(Br)c1S(=O)(=O)N1CCC(CBr)CC1.
What is the InChIKey of 4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine?
The InChIKey is GTEJDNCQJMLQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2N4O2S/c1-14-9(8(11)12-13-14)18(16,17)15-4-2-7(6-10)3-5-15/h7H,2-6H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine?
4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine has a molecular weight of 402.11 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 106468404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).