(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C14H19ClN2O4S — CID 120665392

IUPAC(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.O=S(=O)(c1ccc2c(c1)OCCO2)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H18N2O4S.ClH/c17-21(18,16-8-10-6-15-7-11(10)9-16)12-1-2-13-14(5-12)20-4-3-19-13;/h1-2,5,10-11,15H,3-4,6-9H2;1H/t10-,11+;
InChIKeyWGZBBQHHAJHUAO-NJJJQDLFSA-N
MW346.84 g/mol
LogP0.72
Rot. Bonds2

About (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120665392) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120665392
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.O=S(=O)(c1ccc2c(c1)OCCO2)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H18N2O4S.ClH/c17-21(18,16-8-10-6-15-7-11(10)9-16)12-1-2-13-14(5-12)20-4-3-19-13;/h1-2,5,10-11,15H,3-4,6-9H2;1H/t10-,11+;
InChIKeyWGZBBQHHAJHUAO-NJJJQDLFSA-N
XLogP0.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-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

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
CID 154859885
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980536
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766609
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929368
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1-oxide
CID 110721601
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721464
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9493245

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120665392) is (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cl.O=S(=O)(c1ccc2c(c1)OCCO2)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is WGZBBQHHAJHUAO-NJJJQDLFSA-N. The full InChI is InChI=1S/C14H18N2O4S.ClH/c17-21(18,16-8-10-6-15-7-11(10)9-16)12-1-2-13-14(5-12)20-4-3-19-13;/h1-2,5,10-11,15H,3-4,6-9H2;1H/t10-,11+;.
What are the key properties of (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 346.84 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120665392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).