5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline

C16H17F2N3O2S — CID 118488032

IUPAC5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline
SMILESO=S(=O)(c1cccc2cncc(C(F)F)c12)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H17F2N3O2S/c17-16(18)13-7-20-4-10-2-1-3-14(15(10)13)24(22,23)21-8-11-5-19-6-12(11)9-21/h1-4,7,11-12,16,19H,5-6,8-9H2/t11-,12+
InChIKeyBOWQYSDQZJOWTG-TXEJJXNPSA-N
MW353.39 g/mol
LogP2.01
Rot. Bonds3

About 5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline

5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline (PubChem CID 118488032) has the molecular formula C16H17F2N3O2S and a molecular weight of 353.39 g/mol. Its IUPAC name is 5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline.

Molecular Properties

Compound Name5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline
PubChem CID118488032
Molecular FormulaC16H17F2N3O2S
Molecular Weight353.39 g/mol
Exact Mass353.10
IUPAC Name5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline
SMILESO=S(=O)(c1cccc2cncc(C(F)F)c12)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H17F2N3O2S/c17-16(18)13-7-20-4-10-2-1-3-14(15(10)13)24(22,23)21-8-11-5-19-6-12(11)9-21/h1-4,7,11-12,16,19H,5-6,8-9H2/t11-,12+
InChIKeyBOWQYSDQZJOWTG-TXEJJXNPSA-N
XLogP2.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline with MolForge

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Related Compounds

5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline
CID 141413494
4-(difluoromethyl)isoquinoline-5-sulfonyl chloride
CID 118487990
(3aS,6aR)-5-(3-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665542
5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
CID 22121959
tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
CID 126511190
(3aR,6aS)-5-(2-chlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042402
4-(difluoromethyl)-5-iodoisoquinoline
CID 126661223
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
CID 22121915
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride
CID 67524094
bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride
CID 172708331
4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22121952

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline?
The IUPAC name of 5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline (CID 118488032) is 5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline.
What is the SMILES notation for 5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline?
The canonical SMILES for 5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline is O=S(=O)(c1cccc2cncc(C(F)F)c12)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline?
The InChIKey is BOWQYSDQZJOWTG-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H17F2N3O2S/c17-16(18)13-7-20-4-10-2-1-3-14(15(10)13)24(22,23)21-8-11-5-19-6-12(11)9-21/h1-4,7,11-12,16,19H,5-6,8-9H2/t11-,12+.
What are the key properties of 5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline?
5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline has a molecular weight of 353.39 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline is sourced from PubChem (CID 118488032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).