N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide

C15H27N5O2S — CID 51080466

IUPACN,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C15H27N5O2S/c1-3-18(4-2)23(21,22)20-12-8-9-13(20)15-17-16-14-10-6-5-7-11-19(14)15/h13H,3-12H2,1-2H3
InChIKeyUWRNYSIAEMOWSF-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.73
Rot. Bonds5

About N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide

N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide (PubChem CID 51080466) has the molecular formula C15H27N5O2S and a molecular weight of 341.48 g/mol. Its IUPAC name is N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide
PubChem CID51080466
Molecular FormulaC15H27N5O2S
Molecular Weight341.48 g/mol
Exact Mass341.19
IUPAC NameN,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C15H27N5O2S/c1-3-18(4-2)23(21,22)20-12-8-9-13(20)15-17-16-14-10-6-5-7-11-19(14)15/h13H,3-12H2,1-2H3
InChIKeyUWRNYSIAEMOWSF-UHFFFAOYSA-N
XLogP1.73
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 75770504
N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide
CID 110262953
2-(4-cyclopentyl-1,2,4-triazol-3-yl)-N,N-dimethylpyrrolidine-1-sulfonamide
CID 124078108
1-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)(1R)ethylamine
CID 16391434
3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 16227401
N-Methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride
CID 154879664
3-[1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 45891004
N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine
CID 97381617
3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 70845761
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 16227530
3-[(2S)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 25323422

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide?
The IUPAC name of N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide (CID 51080466) is N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide?
The InChIKey is UWRNYSIAEMOWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2S/c1-3-18(4-2)23(21,22)20-12-8-9-13(20)15-17-16-14-10-6-5-7-11-19(14)15/h13H,3-12H2,1-2H3.
What are the key properties of N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide?
N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide has a molecular weight of 341.48 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide is sourced from PubChem (CID 51080466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).