1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone

C17H24N2O4S — CID 171142770

IUPAC1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
SMILESCC(=O)N1CC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2(CO)C1
InChIInChI=1S/C17H24N2O4S/c1-13-3-5-16(6-4-13)24(22,23)19-8-7-15-9-18(14(2)21)10-17(15,11-19)12-20/h3-6,15,20H,7-12H2,1-2H3
InChIKeyOZVAEQSHWFXCOW-UHFFFAOYSA-N
MW352.46 g/mol
LogP0.85
Rot. Bonds3

About 1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone

1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone (PubChem CID 171142770) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
PubChem CID171142770
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
SMILESCC(=O)N1CC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2(CO)C1
InChIInChI=1S/C17H24N2O4S/c1-13-3-5-16(6-4-13)24(22,23)19-8-7-15-9-18(14(2)21)10-17(15,11-19)12-20/h3-6,15,20H,7-12H2,1-2H3
InChIKeyOZVAEQSHWFXCOW-UHFFFAOYSA-N
XLogP0.85
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 171143599
[(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 164699735
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
trimethyl-[(Z)-2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-1-yl]ethenyl]silane
CID 102078814
1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone
CID 7355169
1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
CID 11417406
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid
CID 63876826
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
[3a-(hydroxymethyl)-2-methylsulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 171142809

Frequently Asked Questions

What is the IUPAC name of 1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
The IUPAC name of 1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone (CID 171142770) is 1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone is CC(=O)N1CC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2(CO)C1.
What is the InChIKey of 1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
The InChIKey is OZVAEQSHWFXCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-13-3-5-16(6-4-13)24(22,23)19-8-7-15-9-18(14(2)21)10-17(15,11-19)12-20/h3-6,15,20H,7-12H2,1-2H3.
What are the key properties of 1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone has a molecular weight of 352.46 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone is sourced from PubChem (CID 171142770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).