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

C13H16Cl2N2O2S — CID 102681185

IUPAC(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H16Cl2N2O2S/c14-11-4-3-10(6-12(11)15)20(18,19)17-7-9-2-1-5-16-13(9)8-17/h3-4,6,9,13,16H,1-2,5,7-8H2/t9-,13+/m0/s1
InChIKeyUAYZTLAGCRGYKF-TVQRCGJNSA-N
MW335.26 g/mol
LogP2.37
Rot. Bonds2

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

(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681185) has the molecular formula C13H16Cl2N2O2S and a molecular weight of 335.26 g/mol. Its IUPAC name is (4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681185
Molecular FormulaC13H16Cl2N2O2S
Molecular Weight335.26 g/mol
Exact Mass334.03
IUPAC Name(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H16Cl2N2O2S/c14-11-4-3-10(6-12(11)15)20(18,19)17-7-9-2-1-5-16-13(9)8-17/h3-4,6,9,13,16H,1-2,5,7-8H2/t9-,13+/m0/s1
InChIKeyUAYZTLAGCRGYKF-TVQRCGJNSA-N
XLogP2.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714288
6-(2-chlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681021
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
CID 102680913
6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680967
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile
CID 102681210
6-[(5-fluoro-3-pyridinyl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680929
6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681040
3-chloro-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 63397150
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 134367202
(4aS,7aS)-6-(2,4,6-trifluorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681109
(4aS,7aS)-6-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681204

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681185) is (4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is O=S(=O)(c1ccc(Cl)c(Cl)c1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is UAYZTLAGCRGYKF-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2S/c14-11-4-3-10(6-12(11)15)20(18,19)17-7-9-2-1-5-16-13(9)8-17/h3-4,6,9,13,16H,1-2,5,7-8H2/t9-,13+/m0/s1.
What are the key properties of (4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 335.26 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).