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

C15H19BrN4O2S — CID 86807998

IUPAC4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C15H19BrN4O2S/c1-19-15(14(16)17-18-19)23(21,22)20-9-7-13(8-10-20)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyQTDUSJQDXANPQG-UHFFFAOYSA-N
MW399.31 g/mol
LogP2.22
Rot. Bonds4

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

4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine (PubChem CID 86807998) has the molecular formula C15H19BrN4O2S and a molecular weight of 399.31 g/mol. Its IUPAC name is 4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
PubChem CID86807998
Molecular FormulaC15H19BrN4O2S
Molecular Weight399.31 g/mol
Exact Mass398.04
IUPAC Name4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C15H19BrN4O2S/c1-19-15(14(16)17-18-19)23(21,22)20-9-7-13(8-10-20)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyQTDUSJQDXANPQG-UHFFFAOYSA-N
XLogP2.22
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 7938048
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1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-methyl-2,3-dihydroquinoxaline
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4-benzyl-1-methylpiperidine;ethane
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CID 39977519
4-benzyl-1-(5-chlorothiophen-2-yl)sulfonylpiperidine
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4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 21138806
4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane
CID 158798023
1-(4-benzylpiperidin-1-yl)sulfonyl-3-methylpiperidine
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4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine (CID 86807998) is 4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine is Cn1nnc(Br)c1S(=O)(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine?
The InChIKey is QTDUSJQDXANPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2S/c1-19-15(14(16)17-18-19)23(21,22)20-9-7-13(8-10-20)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of 4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine?
4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine has a molecular weight of 399.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 86807998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).