3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol

C22H28N2O3S — CID 171385955

IUPAC3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
SMILESCc1ccccc1[C@@H]1[C@H]2CN(CCCO)C[C@H]2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28N2O3S/c1-17-8-5-6-11-20(17)22-21-16-23(12-7-13-25)14-18(21)15-24(22)28(26,27)19-9-3-2-4-10-19/h2-6,8-11,18,21-22,25H,7,12-16H2,1H3/t18-,21-,22+/m0/s1
InChIKeyOCZCUTJFRPRUMR-YUXAGFNASA-N
MW400.54 g/mol
LogP2.67
Rot. Bonds6

About 3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol

3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol (PubChem CID 171385955) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
PubChem CID171385955
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
SMILESCc1ccccc1[C@@H]1[C@H]2CN(CCCO)C[C@H]2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28N2O3S/c1-17-8-5-6-11-20(17)22-21-16-23(12-7-13-25)14-18(21)15-24(22)28(26,27)19-9-3-2-4-10-19/h2-6,8-11,18,21-22,25H,7,12-16H2,1H3/t18-,21-,22+/m0/s1
InChIKeyOCZCUTJFRPRUMR-YUXAGFNASA-N
XLogP2.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol with MolForge

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Related Compounds

(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 171709505
3-[(3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylpropane-1-sulfonamide;dihydrochloride
CID 171330425
(3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 171385603
[(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 171915540
1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
CID 171708241
4-[[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]benzamide;hydrochloride
CID 171708474
[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171911149
3-[2-(2-methylphenyl)morpholin-4-yl]propan-1-ol
CID 111462348
[(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 171385376
3-[1-(benzenesulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62469186
4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride
CID 171330303
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171913047

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
The IUPAC name of 3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol (CID 171385955) is 3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
The canonical SMILES for 3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol is Cc1ccccc1[C@@H]1[C@H]2CN(CCCO)C[C@H]2CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
The InChIKey is OCZCUTJFRPRUMR-YUXAGFNASA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-17-8-5-6-11-20(17)22-21-16-23(12-7-13-25)14-18(21)15-24(22)28(26,27)19-9-3-2-4-10-19/h2-6,8-11,18,21-22,25H,7,12-16H2,1H3/t18-,21-,22+/m0/s1.
What are the key properties of 3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol has a molecular weight of 400.54 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol is sourced from PubChem (CID 171385955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).