5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide

C12H22BrN5O2S — CID 106609031

IUPAC5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide
SMILESCCCCN(CC1CCCN1)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C12H22BrN5O2S/c1-3-4-8-18(9-10-6-5-7-14-10)21(19,20)12-11(13)15-16-17(12)2/h10,14H,3-9H2,1-2H3
InChIKeyIOFMVQUSDDKJBT-UHFFFAOYSA-N
MW380.31 g/mol
LogP1.12
Rot. Bonds7

About 5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide

5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide (PubChem CID 106609031) has the molecular formula C12H22BrN5O2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide
PubChem CID106609031
Molecular FormulaC12H22BrN5O2S
Molecular Weight380.31 g/mol
Exact Mass379.07
IUPAC Name5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide
SMILESCCCCN(CC1CCCN1)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C12H22BrN5O2S/c1-3-4-8-18(9-10-6-5-7-14-10)21(19,20)12-11(13)15-16-17(12)2/h10,14H,3-9H2,1-2H3
InChIKeyIOFMVQUSDDKJBT-UHFFFAOYSA-N
XLogP1.12
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-(cyclopropylmethyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide
CID 106608681
5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide
CID 106631322
N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106609175
2,5-dibromo-N-butyl-N-(pyrrolidin-2-ylmethyl)thiophene-3-sulfonamide
CID 106609340
3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106609304
N-butyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-5-sulfonamide
CID 106609083
5-bromo-3-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]triazole-4-sulfonamide
CID 106467162
5-bromo-N-butyl-4-chloro-N-(pyrrolidin-2-ylmethyl)thiophene-2-sulfonamide
CID 106609210
5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide
CID 106468130
N-butyl-1-cyclohexyl-N-(pyrrolidin-2-ylmethyl)methanesulfonamide
CID 106609116
N-butyl-N-(pyrrolidin-2-ylmethyl)prop-2-ene-1-sulfonamide
CID 106609362
2,4-dibromo-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608617

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide (CID 106609031) is 5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide is CCCCN(CC1CCCN1)S(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide?
The InChIKey is IOFMVQUSDDKJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN5O2S/c1-3-4-8-18(9-10-6-5-7-14-10)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-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide?
5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide has a molecular weight of 380.31 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide is sourced from PubChem (CID 106609031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).