(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C19H23ClN2O2S — CID 171709505

IUPAC(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1ccccc1[C@@H]1[C@H]2CNC[C@H]2CN1S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C19H22N2O2S.ClH/c1-14-7-5-6-10-17(14)19-18-12-20-11-15(18)13-21(19)24(22,23)16-8-3-2-4-9-16;/h2-10,15,18-20H,11-13H2,1H3;1H/t15-,18-,19+;/m0./s1
InChIKeyWHUXYRWYMKNWAC-MFARMMKMSA-N
MW378.93 g/mol
LogP3.00
Rot. Bonds3

About (3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 171709505) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID171709505
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1ccccc1[C@@H]1[C@H]2CNC[C@H]2CN1S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C19H22N2O2S.ClH/c1-14-7-5-6-10-17(14)19-18-12-20-11-15(18)13-21(19)24(22,23)16-8-3-2-4-9-16;/h2-10,15,18-20H,11-13H2,1H3;1H/t15-,18-,19+;/m0./s1
InChIKeyWHUXYRWYMKNWAC-MFARMMKMSA-N
XLogP3.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;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

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
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone;dihydrochloride
CID 171325388
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride
CID 171706818
[(3aR,4R,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 171324926
3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride
CID 171707757
1-[(3aR,4R,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hept-5-en-1-one
CID 171325379
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;hydrochloride
CID 171709560
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 171707006
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride
CID 171711970
4-methyl-5-(2-phenylethenylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 77114839
1-[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 166622753
(3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid
CID 171710008

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 171709505) is (3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cc1ccccc1[C@@H]1[C@H]2CNC[C@H]2CN1S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of (3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is WHUXYRWYMKNWAC-MFARMMKMSA-N. The full InChI is InChI=1S/C19H22N2O2S.ClH/c1-14-7-5-6-10-17(14)19-18-12-20-11-15(18)13-21(19)24(22,23)16-8-3-2-4-9-16;/h2-10,15,18-20H,11-13H2,1H3;1H/t15-,18-,19+;/m0./s1.
What are the key properties of (3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 378.93 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 171709505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).