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

C23H34N4O2S — CID 55487842

IUPAC3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C23H34N4O2S/c1-16-14-18(23(3,4)5)15-17(2)21(16)30(28,29)27-13-9-10-19(27)22-25-24-20-11-7-6-8-12-26(20)22/h14-15,19H,6-13H2,1-5H3
InChIKeyGLYKZMKFTACEHY-UHFFFAOYSA-N
MW430.62 g/mol
LogP4.44
Rot. Bonds3

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

3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 55487842) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID55487842
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C23H34N4O2S/c1-16-14-18(23(3,4)5)15-17(2)21(16)30(28,29)27-13-9-10-19(27)22-25-24-20-11-7-6-8-12-26(20)22/h14-15,19H,6-13H2,1-5H3
InChIKeyGLYKZMKFTACEHY-UHFFFAOYSA-N
XLogP4.44
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55685232
3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94017775
3-[(2R)-1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 97253238
3-[1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 47034047
3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 126809488
3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55698155
(2R)-N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide
CID 94061295
3-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92622236
3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 110262982
3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92624870
3-[(2R)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 95130268
(2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 95153294

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 55487842) is 3-[1-(4-tert-butyl-2,6-dimethylphenyl)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-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is GLYKZMKFTACEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-16-14-18(23(3,4)5)15-17(2)21(16)30(28,29)27-13-9-10-19(27)22-25-24-20-11-7-6-8-12-26(20)22/h14-15,19H,6-13H2,1-5H3.
What are the key properties of 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 430.62 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 55487842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).