5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide

C12H22BrN5O2S — CID 106467584

IUPAC5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide
SMILESCC1CCN(CCCNS(=O)(=O)c2c(Br)nnn2C)CC1
InChIInChI=1S/C12H22BrN5O2S/c1-10-4-8-18(9-5-10)7-3-6-14-21(19,20)12-11(13)15-16-17(12)2/h10,14H,3-9H2,1-2H3
InChIKeyXLTRYYPCKUVZGP-UHFFFAOYSA-N
MW380.31 g/mol
LogP0.98
Rot. Bonds6

About 5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide

5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide (PubChem CID 106467584) has the molecular formula C12H22BrN5O2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide
PubChem CID106467584
Molecular FormulaC12H22BrN5O2S
Molecular Weight380.31 g/mol
Exact Mass379.07
IUPAC Name5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide
SMILESCC1CCN(CCCNS(=O)(=O)c2c(Br)nnn2C)CC1
InChIInChI=1S/C12H22BrN5O2S/c1-10-4-8-18(9-5-10)7-3-6-14-21(19,20)12-11(13)15-16-17(12)2/h10,14H,3-9H2,1-2H3
InChIKeyXLTRYYPCKUVZGP-UHFFFAOYSA-N
XLogP0.98
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide
CID 106466969
5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide
CID 106846483
5-bromo-3-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]triazole-4-sulfonamide
CID 106467162
5-bromo-3-methyl-N-(2-sulfamoylethyl)triazole-4-sulfonamide
CID 106467356
5-bromo-N-but-3-enyl-3-methyltriazole-4-sulfonamide
CID 106466294
3,5-difluoro-N-[3-(4-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 17461365
5-bromo-N-[(3-hydroxycyclopentyl)methyl]-3-methyltriazole-4-sulfonamide
CID 103354693
5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
CID 106468202
5-bromo-N-(1-ethylpiperidin-4-yl)-N,3-dimethyltriazole-4-sulfonamide
CID 106467618
N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-1H-pyridine-3-sulfonamide
CID 43629431
3,4-dimethoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 8844162
5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide
CID 106367508

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide (CID 106467584) is 5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide is CC1CCN(CCCNS(=O)(=O)c2c(Br)nnn2C)CC1.
What is the InChIKey of 5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide?
The InChIKey is XLTRYYPCKUVZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN5O2S/c1-10-4-8-18(9-5-10)7-3-6-14-21(19,20)12-11(13)15-16-17(12)2/h10,14H,3-9H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide?
5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide has a molecular weight of 380.31 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide is sourced from PubChem (CID 106467584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).