(3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C21H28N4O2S — CID 171385603

IUPAC(3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1ccccc1[C@@H]1[C@H]2CN(CCn3ccnc3)C[C@H]2CN1S(=O)(=O)C1CC1
InChIInChI=1S/C21H28N4O2S/c1-16-4-2-3-5-19(16)21-20-14-24(11-10-23-9-8-22-15-23)12-17(20)13-25(21)28(26,27)18-6-7-18/h2-5,8-9,15,17-18,20-21H,6-7,10-14H2,1H3/t17-,20-,21+/m0/s1
InChIKeyZAXLOECAWRLLNQ-DZFGPLHGSA-N
MW400.55 g/mol
LogP2.29
Rot. Bonds6

About (3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 171385603) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID171385603
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name(3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1ccccc1[C@@H]1[C@H]2CN(CCn3ccnc3)C[C@H]2CN1S(=O)(=O)C1CC1
InChIInChI=1S/C21H28N4O2S/c1-16-4-2-3-5-19(16)21-20-14-24(11-10-23-9-8-22-15-23)12-17(20)13-25(21)28(26,27)18-6-7-18/h2-5,8-9,15,17-18,20-21H,6-7,10-14H2,1H3/t17-,20-,21+/m0/s1
InChIKeyZAXLOECAWRLLNQ-DZFGPLHGSA-N
XLogP2.29
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 171912590
[(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone
CID 173119551
(3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
CID 171386707
4-[(3R)-1-(2-imidazol-1-ylethyl)piperidin-3-yl]sulfonylmorpholine
CID 124885146
1-benzylsulfonyl-4-(2-imidazol-1-ylethyl)piperazine
CID 90533564
[(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
[(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
1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole
CID 124595047
(3R)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-amine
CID 94340676
[1-(2-imidazol-1-ylethyl)-4-methylpiperidin-3-yl]methanamine
CID 114961289
[(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-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(2-imidazol-1-ylethyl)piperazine
CID 71788615

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (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) is (3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1ccccc1[C@@H]1[C@H]2CN(CCn3ccnc3)C[C@H]2CN1S(=O)(=O)C1CC1.
What is the InChIKey of (3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is ZAXLOECAWRLLNQ-DZFGPLHGSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-16-4-2-3-5-19(16)21-20-14-24(11-10-23-9-8-22-15-23)12-17(20)13-25(21)28(26,27)18-6-7-18/h2-5,8-9,15,17-18,20-21H,6-7,10-14H2,1H3/t17-,20-,21+/m0/s1.
What are the key properties of (3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 400.55 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 171385603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).