3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine

C11H20BrN5O3S — CID 106467109

IUPAC3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C11H20BrN5O3S/c1-16-11(10(12)14-15-16)21(18,19)17-6-3-9(4-7-17)20-8-2-5-13/h9H,2-8,13H2,1H3
InChIKeyGMABHLSWGKZAGG-UHFFFAOYSA-N
MW382.28 g/mol
LogP0.10
Rot. Bonds6

About 3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine

3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine (PubChem CID 106467109) has the molecular formula C11H20BrN5O3S and a molecular weight of 382.28 g/mol. Its IUPAC name is 3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
PubChem CID106467109
Molecular FormulaC11H20BrN5O3S
Molecular Weight382.28 g/mol
Exact Mass381.05
IUPAC Name3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C11H20BrN5O3S/c1-16-11(10(12)14-15-16)21(18,19)17-6-3-9(4-7-17)20-8-2-5-13/h9H,2-8,13H2,1H3
InChIKeyGMABHLSWGKZAGG-UHFFFAOYSA-N
XLogP0.10
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468404
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712446
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 79736720
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 120712427
3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 79736699
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789
3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712468
3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine (CID 106467109) is 3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine is Cn1nnc(Br)c1S(=O)(=O)N1CCC(OCCCN)CC1.
What is the InChIKey of 3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The InChIKey is GMABHLSWGKZAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN5O3S/c1-16-11(10(12)14-15-16)21(18,19)17-6-3-9(4-7-17)20-8-2-5-13/h9H,2-8,13H2,1H3.
What are the key properties of 3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine has a molecular weight of 382.28 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 106467109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).