2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C11H18BrN5O2S — CID 106467149

IUPAC2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCn1nnc(Br)c1S(=O)(=O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C11H18BrN5O2S/c1-16-11(10(12)14-15-16)20(18,19)17-5-7-3-2-4-9(13)8(7)6-17/h7-9H,2-6,13H2,1H3
InChIKeyKSMKYOSOFXSJMI-UHFFFAOYSA-N
MW364.27 g/mol
LogP0.33
Rot. Bonds2

About 2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 106467149) has the molecular formula C11H18BrN5O2S and a molecular weight of 364.27 g/mol. Its IUPAC name is 2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID106467149
Molecular FormulaC11H18BrN5O2S
Molecular Weight364.27 g/mol
Exact Mass363.04
IUPAC Name2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCn1nnc(Br)c1S(=O)(=O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C11H18BrN5O2S/c1-16-11(10(12)14-15-16)20(18,19)17-5-7-3-2-4-9(13)8(7)6-17/h7-9H,2-6,13H2,1H3
InChIKeyKSMKYOSOFXSJMI-UHFFFAOYSA-N
XLogP0.33
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine with MolForge

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
CID 106466551
4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
CID 114959446
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 106468138
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
CID 103354637
4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468404
2-(2,4,6-trimethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583938
ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 106467205
3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 106467109
methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylate
CID 103354633
N-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]acetamide
CID 106468175
methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate
CID 103354558
(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 106465832

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 106467149) is 2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for 2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for 2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is Cn1nnc(Br)c1S(=O)(=O)N1CC2CCCC(N)C2C1.
What is the InChIKey of 2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is KSMKYOSOFXSJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN5O2S/c1-16-11(10(12)14-15-16)20(18,19)17-5-7-3-2-4-9(13)8(7)6-17/h7-9H,2-6,13H2,1H3.
What are the key properties of 2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 364.27 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 106467149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).