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

C19H33Cl2N3O2S — CID 171330425

IUPAC3-[(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
SMILESCc1ccccc1[C@H]1[C@@H]2CN(CCCS(=O)(=O)N(C)C)C[C@@H]2CN1C.Cl.Cl
InChIInChI=1S/C19H31N3O2S.2ClH/c1-15-8-5-6-9-17(15)19-18-14-22(13-16(18)12-21(19)4)10-7-11-25(23,24)20(2)3;;/h5-6,8-9,16,18-19H,7,10-14H2,1-4H3;2*1H/t16-,18+,19-;;/m0../s1
InChIKeySTDSDKVAASBAHO-XFFDLPHBSA-N
MW438.47 g/mol
LogP2.65
Rot. Bonds6

About 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

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 (PubChem CID 171330425) has the molecular formula C19H33Cl2N3O2S and a molecular weight of 438.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID171330425
Molecular FormulaC19H33Cl2N3O2S
Molecular Weight438.47 g/mol
Exact Mass437.17
IUPAC Name3-[(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
SMILESCc1ccccc1[C@H]1[C@@H]2CN(CCCS(=O)(=O)N(C)C)C[C@@H]2CN1C.Cl.Cl
InChIInChI=1S/C19H31N3O2S.2ClH/c1-15-8-5-6-9-17(15)19-18-14-22(13-16(18)12-21(19)4)10-7-11-25(23,24)20(2)3;;/h5-6,8-9,16,18-19H,7,10-14H2,1-4H3;2*1H/t16-,18+,19-;;/m0../s1
InChIKeySTDSDKVAASBAHO-XFFDLPHBSA-N
XLogP2.65
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
(3R,3aS,6aR)-5-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171330701
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
(3R,3aS,6aS)-5-(2,5-dimethylphenyl)sulfonyl-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171709408
(3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171330315
(3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171330571
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
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone;hydrochloride
CID 171711431
1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride
CID 171325467
1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methyl-2-pyridinyl)ethanone;dihydrochloride
CID 171330101
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 171709268
(3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171330170

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1[C@H]1[C@@H]2CN(CCCS(=O)(=O)N(C)C)C[C@@H]2CN1C.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is STDSDKVAASBAHO-XFFDLPHBSA-N. The full InChI is InChI=1S/C19H31N3O2S.2ClH/c1-15-8-5-6-9-17(15)19-18-14-22(13-16(18)12-21(19)4)10-7-11-25(23,24)20(2)3;;/h5-6,8-9,16,18-19H,7,10-14H2,1-4H3;2*1H/t16-,18+,19-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 438.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171330425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).