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

C14H20N2O4S — CID 128845992

IUPAC(3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H]3CNC[C@@H]32)cc1OC
InChIInChI=1S/C14H20N2O4S/c1-19-13-4-3-11(7-14(13)20-2)21(17,18)16-6-5-10-8-15-9-12(10)16/h3-4,7,10,12,15H,5-6,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyUGHUMVKRGIURGQ-PWSUYJOCSA-N
MW312.39 g/mol
LogP0.69
Rot. Bonds4

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

(3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 128845992) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID128845992
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H]3CNC[C@@H]32)cc1OC
InChIInChI=1S/C14H20N2O4S/c1-19-13-4-3-11(7-14(13)20-2)21(17,18)16-6-5-10-8-15-9-12(10)16/h3-4,7,10,12,15H,5-6,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyUGHUMVKRGIURGQ-PWSUYJOCSA-N
XLogP0.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole with MolForge

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Related Compounds

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(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
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CID 43597628
(3aS,6aS)-1-(1-methylpyrrol-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 128845992) is (3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is COc1ccc(S(=O)(=O)N2CC[C@@H]3CNC[C@@H]32)cc1OC.
What is the InChIKey of (3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is UGHUMVKRGIURGQ-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-19-13-4-3-11(7-14(13)20-2)21(17,18)16-6-5-10-8-15-9-12(10)16/h3-4,7,10,12,15H,5-6,8-9H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 312.39 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 128845992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).