[2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol

C20H27N3O4S — CID 138385833

IUPAC[2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1cc(CN2CC3CN(CCS(=O)(=O)c4ccccc4)CC3(CO)C2)on1
InChIInChI=1S/C20H27N3O4S/c1-16-9-18(27-21-16)12-23-11-17-10-22(13-20(17,14-23)15-24)7-8-28(25,26)19-5-3-2-4-6-19/h2-6,9,17,24H,7-8,10-15H2,1H3
InChIKeyAKAVKGBSHZTGJZ-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.18
Rot. Bonds7

About [2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol

[2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 138385833) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is [2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
PubChem CID138385833
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name[2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1cc(CN2CC3CN(CCS(=O)(=O)c4ccccc4)CC3(CO)C2)on1
InChIInChI=1S/C20H27N3O4S/c1-16-9-18(27-21-16)12-23-11-17-10-22(13-20(17,14-23)15-24)7-8-28(25,26)19-5-3-2-4-6-19/h2-6,9,17,24H,7-8,10-15H2,1H3
InChIKeyAKAVKGBSHZTGJZ-UHFFFAOYSA-N
XLogP1.18
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Related Compounds

[3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 138380275
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 30142213
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-fluorophenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 138378496
5-[[(R)-2-(benzenesulfonyl)ethylsulfinyl]methyl]-3-methyl-1,2-oxazole
CID 97252975
[(3aS,6aS)-3a-(hydroxymethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 166616327
(3aR,6aR)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133135249
(3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 77082205
[3-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]sulfonylazetidin-1-yl]-phenylmethanone
CID 75474398
(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 115278409
1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one
CID 138384710
(3aR,9bR)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72841261
[5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 138378687

Frequently Asked Questions

What is the IUPAC name of [2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol (CID 138385833) is [2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol is Cc1cc(CN2CC3CN(CCS(=O)(=O)c4ccccc4)CC3(CO)C2)on1.
What is the InChIKey of [2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is AKAVKGBSHZTGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-16-9-18(27-21-16)12-23-11-17-10-22(13-20(17,14-23)15-24)7-8-28(25,26)19-5-3-2-4-6-19/h2-6,9,17,24H,7-8,10-15H2,1H3.
What are the key properties of [2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
[2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 405.52 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 138385833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).