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

C14H20N2O2S — CID 43599267

IUPAC(3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCS(=O)(=O)c1ccc(N2CC[C@H]3CNC[C@H]32)cc1
InChIInChI=1S/C14H20N2O2S/c1-2-19(17,18)13-5-3-12(4-6-13)16-8-7-11-9-15-10-14(11)16/h3-6,11,14-15H,2,7-10H2,1H3/t11-,14+/m0/s1
InChIKeyKEPBOPYHYYPPBV-SMDDNHRTSA-N
MW280.39 g/mol
LogP1.28
Rot. Bonds3

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

(3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43599267) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43599267
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCS(=O)(=O)c1ccc(N2CC[C@H]3CNC[C@H]32)cc1
InChIInChI=1S/C14H20N2O2S/c1-2-19(17,18)13-5-3-12(4-6-13)16-8-7-11-9-15-10-14(11)16/h3-6,11,14-15H,2,7-10H2,1H3/t11-,14+/m0/s1
InChIKeyKEPBOPYHYYPPBV-SMDDNHRTSA-N
XLogP1.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43599181
(3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 70849566
(3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 106493383
1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid
CID 106742703
(4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683941
2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide
CID 43599171
(1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane
CID 135297088
1-[1-(4-ethylsulfonylphenyl)pyrrolidin-3-yl]ethanamine
CID 103976690
bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone
CID 174945351
1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 73162401
(3S,4R)-1-(4-ethylsulfonylphenyl)-4-methylpiperidin-3-ol
CID 99790197
1-(4-ethylsulfonylphenyl)-2,2-dimethylpiperazine
CID 63595431

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43599267) is (3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is CCS(=O)(=O)c1ccc(N2CC[C@H]3CNC[C@H]32)cc1.
What is the InChIKey of (3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is KEPBOPYHYYPPBV-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-19(17,18)13-5-3-12(4-6-13)16-8-7-11-9-15-10-14(11)16/h3-6,11,14-15H,2,7-10H2,1H3/t11-,14+/m0/s1.
What are the key properties of (3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 280.39 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43599267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).