(4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C14H19BrN2O2S — CID 102681242

IUPAC(4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1ccc(Br)cc1S(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H19BrN2O2S/c1-10-4-5-12(15)7-14(10)20(18,19)17-8-11-3-2-6-16-13(11)9-17/h4-5,7,11,13,16H,2-3,6,8-9H2,1H3/t11-,13+/m0/s1
InChIKeyTYKVBYURIYGQMJ-WCQYABFASA-N
MW359.29 g/mol
LogP2.13
Rot. Bonds2

About (4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681242) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is (4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681242
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name(4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1ccc(Br)cc1S(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H19BrN2O2S/c1-10-4-5-12(15)7-14(10)20(18,19)17-8-11-3-2-6-16-13(11)9-17/h4-5,7,11,13,16H,2-3,6,8-9H2,1H3/t11-,13+/m0/s1
InChIKeyTYKVBYURIYGQMJ-WCQYABFASA-N
XLogP2.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680979
6-(2-bromophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680908
6-(2-chlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681021
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CID 876435
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
CID 102680913
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60660873
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile
CID 102680906
1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113418445
1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
CID 103896903
(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681185

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681242) is (4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1ccc(Br)cc1S(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is TYKVBYURIYGQMJ-WCQYABFASA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-10-4-5-12(15)7-14(10)20(18,19)17-8-11-3-2-6-16-13(11)9-17/h4-5,7,11,13,16H,2-3,6,8-9H2,1H3/t11-,13+/m0/s1.
What are the key properties of (4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 359.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).