5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide

C12H22BrN5O2S — CID 106631322

IUPAC5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide
SMILESCCCN(CC1CCCNC1)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C12H22BrN5O2S/c1-3-7-18(9-10-5-4-6-14-8-10)21(19,20)12-11(13)15-16-17(12)2/h10,14H,3-9H2,1-2H3
InChIKeyUZKHUZXUNCRCBZ-UHFFFAOYSA-N
MW380.31 g/mol
LogP0.98
Rot. Bonds6

About 5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide

5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide (PubChem CID 106631322) has the molecular formula C12H22BrN5O2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide
PubChem CID106631322
Molecular FormulaC12H22BrN5O2S
Molecular Weight380.31 g/mol
Exact Mass379.07
IUPAC Name5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide
SMILESCCCN(CC1CCCNC1)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C12H22BrN5O2S/c1-3-7-18(9-10-5-4-6-14-8-10)21(19,20)12-11(13)15-16-17(12)2/h10,14H,3-9H2,1-2H3
InChIKeyUZKHUZXUNCRCBZ-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

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Related Compounds

5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide
CID 106609031
5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide
CID 106608681
5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide
CID 106468130
N-(piperidin-3-ylmethyl)-N-propylcyclopentanesulfonamide
CID 106631385
4-fluoro-N-(piperidin-3-ylmethyl)-N-propylbenzenesulfonamide
CID 106631281
5-bromo-4-chloro-N-(piperidin-3-ylmethyl)-N-propylthiophene-2-sulfonamide
CID 106631369
3-[[methylsulfamoyl(propyl)amino]methyl]piperidine
CID 106631336
1-cyclohexyl-N-(piperidin-3-ylmethyl)-N-propylmethanesulfonamide
CID 106631342
N-(piperidin-3-ylmethyl)-N-propylbutane-1-sulfonamide
CID 106631296
5-bromo-N-ethyl-3-methyl-N-piperidin-4-yltriazole-4-sulfonamide
CID 106466981
1-cyano-N-(piperidin-3-ylmethyl)-N-propylmethanesulfonamide
CID 106631368
5-cyano-N-(piperidin-3-ylmethyl)-N-propylthiophene-2-sulfonamide
CID 106273114

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide (CID 106631322) is 5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide is CCCN(CC1CCCNC1)S(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide?
The InChIKey is UZKHUZXUNCRCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN5O2S/c1-3-7-18(9-10-5-4-6-14-8-10)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-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide?
5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-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-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide is sourced from PubChem (CID 106631322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).