1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride

C19H30Cl2N4O3S — CID 120657575

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride
SMILESCc1cccc(N2CCN(S(=O)(=O)CC(=O)N3C[C@H]4CNC[C@H]4C3)CC2)c1.Cl.Cl
InChIInChI=1S/C19H28N4O3S.2ClH/c1-15-3-2-4-18(9-15)21-5-7-23(8-6-21)27(25,26)14-19(24)22-12-16-10-20-11-17(16)13-22;;/h2-4,9,16-17,20H,5-8,10-14H2,1H3;2*1H/t16-,17+;;
InChIKeyZTXBYPQBSFVIKH-VWDRLOGHSA-N
MW465.45 g/mol
LogP0.97
Rot. Bonds4

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride (PubChem CID 120657575) has the molecular formula C19H30Cl2N4O3S and a molecular weight of 465.45 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride
PubChem CID120657575
Molecular FormulaC19H30Cl2N4O3S
Molecular Weight465.45 g/mol
Exact Mass464.14
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride
SMILESCc1cccc(N2CCN(S(=O)(=O)CC(=O)N3C[C@H]4CNC[C@H]4C3)CC2)c1.Cl.Cl
InChIInChI=1S/C19H28N4O3S.2ClH/c1-15-3-2-4-18(9-15)21-5-7-23(8-6-21)27(25,26)14-19(24)22-12-16-10-20-11-17(16)13-22;;/h2-4,9,16-17,20H,5-8,10-14H2,1H3;2*1H/t16-,17+;;
InChIKeyZTXBYPQBSFVIKH-VWDRLOGHSA-N
XLogP0.97
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride with MolForge

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Related Compounds

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CID 119533705
N-(3-amino-2-methylpropyl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide;dihydrochloride
CID 119997889
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1-hexylsulfonyl-4-(3-methylphenyl)piperazine
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2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride (CID 120657575) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride is Cc1cccc(N2CCN(S(=O)(=O)CC(=O)N3C[C@H]4CNC[C@H]4C3)CC2)c1.Cl.Cl.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride?
The InChIKey is ZTXBYPQBSFVIKH-VWDRLOGHSA-N. The full InChI is InChI=1S/C19H28N4O3S.2ClH/c1-15-3-2-4-18(9-15)21-5-7-23(8-6-21)27(25,26)14-19(24)22-12-16-10-20-11-17(16)13-22;;/h2-4,9,16-17,20H,5-8,10-14H2,1H3;2*1H/t16-,17+;;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride has a molecular weight of 465.45 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride is sourced from PubChem (CID 120657575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).