(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

C22H29ClN2O2S — CID 171709408

IUPAC(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
SMILESCc1ccc(C)c(S(=O)(=O)N2C[C@@H]3CN(C)[C@@H](c4ccccc4C)[C@@H]3C2)c1.Cl
InChIInChI=1S/C22H28N2O2S.ClH/c1-15-9-10-17(3)21(11-15)27(25,26)24-13-18-12-23(4)22(20(18)14-24)19-8-6-5-7-16(19)2;/h5-11,18,20,22H,12-14H2,1-4H3;1H/t18-,20+,22-;/m0./s1
InChIKeyWJSTWKLZKPSSCT-NJXWTMNOSA-N
MW421.01 g/mol
LogP3.96
Rot. Bonds3

About (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

(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 (PubChem CID 171709408) has the molecular formula C22H29ClN2O2S and a molecular weight of 421.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171709408
Molecular FormulaC22H29ClN2O2S
Molecular Weight421.01 g/mol
Exact Mass420.16
IUPAC Name(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
SMILESCc1ccc(C)c(S(=O)(=O)N2C[C@@H]3CN(C)[C@@H](c4ccccc4C)[C@@H]3C2)c1.Cl
InChIInChI=1S/C22H28N2O2S.ClH/c1-15-9-10-17(3)21(11-15)27(25,26)24-13-18-12-23(4)22(20(18)14-24)19-8-6-5-7-16(19)2;/h5-11,18,20,22H,12-14H2,1-4H3;1H/t18-,20+,22-;/m0./s1
InChIKeyWJSTWKLZKPSSCT-NJXWTMNOSA-N
XLogP3.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
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CID 110658347
(2S,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
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(2R,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510211
7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90629925
3-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,6-dimethylpyridin-2-one;hydrochloride
CID 171710221
1-(2-chlorophenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 26945221
2-(2,5-dimethylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
CID 121198639
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
1-(2,5-dimethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980300
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 171709621
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C)c(S(=O)(=O)N2C[C@@H]3CN(C)[C@@H](c4ccccc4C)[C@@H]3C2)c1.Cl.
What is the InChIKey of (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?
The InChIKey is WJSTWKLZKPSSCT-NJXWTMNOSA-N. The full InChI is InChI=1S/C22H28N2O2S.ClH/c1-15-9-10-17(3)21(11-15)27(25,26)24-13-18-12-23(4)22(20(18)14-24)19-8-6-5-7-16(19)2;/h5-11,18,20,22H,12-14H2,1-4H3;1H/t18-,20+,22-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 421.01 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171709408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).