(3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C12H14Cl2N2O2S — CID 43597639

IUPAC(3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H14Cl2N2O2S/c13-9-1-2-10(14)12(5-9)19(17,18)16-4-3-8-6-15-7-11(8)16/h1-2,5,8,11,15H,3-4,6-7H2/t8-,11+/m0/s1
InChIKeyXREGXFAOCFWBIC-GZMMTYOYSA-N
MW321.23 g/mol
LogP1.98
Rot. Bonds2

About (3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43597639) has the molecular formula C12H14Cl2N2O2S and a molecular weight of 321.23 g/mol. Its IUPAC name is (3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43597639
Molecular FormulaC12H14Cl2N2O2S
Molecular Weight321.23 g/mol
Exact Mass320.02
IUPAC Name(3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H14Cl2N2O2S/c13-9-1-2-10(14)12(5-9)19(17,18)16-4-3-8-6-15-7-11(8)16/h1-2,5,8,11,15H,3-4,6-7H2/t8-,11+/m0/s1
InChIKeyXREGXFAOCFWBIC-GZMMTYOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43597628
(3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597542
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
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(3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 103956192
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CID 120714118
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CID 102788504
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979920
(3aS,6aS)-1-(1-methylpyrrol-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597642
1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680781
(3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 128845992
1-(2,5-dichlorophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672458
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dichlorophenyl)methanone
CID 43594594

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43597639) is (3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is O=S(=O)(c1cc(Cl)ccc1Cl)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is XREGXFAOCFWBIC-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2S/c13-9-1-2-10(14)12(5-9)19(17,18)16-4-3-8-6-15-7-11(8)16/h1-2,5,8,11,15H,3-4,6-7H2/t8-,11+/m0/s1.
What are the key properties of (3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 321.23 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43597639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).