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

C21H26ClN3O3S — CID 171708474

IUPAC4-[[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]benzamide;hydrochloride
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(S(=O)(=O)c3ccc(C(N)=O)cc3)C[C@@H]2CN1C.Cl
InChIInChI=1S/C21H25N3O3S.ClH/c1-14-5-3-4-6-18(14)20-19-13-24(12-16(19)11-23(20)2)28(26,27)17-9-7-15(8-10-17)21(22)25;/h3-10,16,19-20H,11-13H2,1-2H3,(H2,22,25);1H/t16-,19+,20+;/m0./s1
InChIKeyGMWYPRYYZQUZKX-NZEABCQBSA-N
MW435.98 g/mol
LogP2.44
Rot. Bonds4

About 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

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 (PubChem CID 171708474) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]benzamide;hydrochloride
PubChem CID171708474
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name4-[[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]benzamide;hydrochloride
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(S(=O)(=O)c3ccc(C(N)=O)cc3)C[C@@H]2CN1C.Cl
InChIInChI=1S/C21H25N3O3S.ClH/c1-14-5-3-4-6-18(14)20-19-13-24(12-16(19)11-23(20)2)28(26,27)17-9-7-15(8-10-17)21(22)25;/h3-10,16,19-20H,11-13H2,1-2H3,(H2,22,25);1H/t16-,19+,20+;/m0./s1
InChIKeyGMWYPRYYZQUZKX-NZEABCQBSA-N
XLogP2.44
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride
CID 171710007
4-(3,5-dimethylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119980481
[(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
[(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
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
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride
CID 171712216
1-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171707919
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride
CID 171709329
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
4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119984385
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide
CID 63597099

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1[C@@H]1[C@@H]2CN(S(=O)(=O)c3ccc(C(N)=O)cc3)C[C@@H]2CN1C.Cl.
What is the InChIKey of 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?
The InChIKey is GMWYPRYYZQUZKX-NZEABCQBSA-N. The full InChI is InChI=1S/C21H25N3O3S.ClH/c1-14-5-3-4-6-18(14)20-19-13-24(12-16(19)11-23(20)2)28(26,27)17-9-7-15(8-10-17)21(22)25;/h3-10,16,19-20H,11-13H2,1-2H3,(H2,22,25);1H/t16-,19+,20+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 435.98 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171708474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).