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

C14H20N2O4S — CID 120665569

IUPAC(3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1cc(OC)cc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C14H20N2O4S/c1-19-12-3-13(20-2)5-14(4-12)21(17,18)16-8-10-6-15-7-11(10)9-16/h3-5,10-11,15H,6-9H2,1-2H3/t10-,11+
InChIKeyJGCVBWGITUPJGP-PHIMTYICSA-N
MW312.39 g/mol
LogP0.54
Rot. Bonds4

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

(3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120665569) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120665569
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1cc(OC)cc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C14H20N2O4S/c1-19-12-3-13(20-2)5-14(4-12)21(17,18)16-8-10-6-15-7-11(10)9-16/h3-5,10-11,15H,6-9H2,1-2H3/t10-,11+
InChIKeyJGCVBWGITUPJGP-PHIMTYICSA-N
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213569
2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 138043275
(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210665
3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989667
(3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665463
1-(3,5-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959410
5-[(3,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211187
5-(4-bromophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211809
5-(4-ethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211625
4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 81265527
(3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665823

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 120665569) is (3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is COc1cc(OC)cc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of (3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is JGCVBWGITUPJGP-PHIMTYICSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-19-12-3-13(20-2)5-14(4-12)21(17,18)16-8-10-6-15-7-11(10)9-16/h3-5,10-11,15H,6-9H2,1-2H3/t10-,11+.
What are the key properties of (3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 312.39 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120665569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).