3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C18H24N4O4S2 — CID 55685232

IUPAC3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C18H24N4O4S2/c1-27(23,24)14-8-10-15(11-9-14)28(25,26)22-13-5-6-16(22)18-20-19-17-7-3-2-4-12-21(17)18/h8-11,16H,2-7,12-13H2,1H3
InChIKeyGSSBQCKCARHLMP-UHFFFAOYSA-N
MW424.55 g/mol
LogP1.93
Rot. Bonds4

About 3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 55685232) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID55685232
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC Name3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C18H24N4O4S2/c1-27(23,24)14-8-10-15(11-9-14)28(25,26)22-13-5-6-16(22)18-20-19-17-7-3-2-4-12-21(17)18/h8-11,16H,2-7,12-13H2,1H3
InChIKeyGSSBQCKCARHLMP-UHFFFAOYSA-N
XLogP1.93
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 55685232) is 3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is GSSBQCKCARHLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-27(23,24)14-8-10-15(11-9-14)28(25,26)22-13-5-6-16(22)18-20-19-17-7-3-2-4-12-21(17)18/h8-11,16H,2-7,12-13H2,1H3.
What are the key properties of 3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 424.55 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 55685232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).