1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one

C20H26N2O5S — CID 160500325

IUPAC1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)CCCO3)C2
InChIInChI=1S/C20H26N2O5S/c1-20(2,13-23)19(24)21-9-15-11-22(12-16(15)10-21)28(25,26)17-5-6-18-14(8-17)4-3-7-27-18/h5-6,8,23H,3-4,7,9-13H2,1-2H3
InChIKeyQRRWLTPDBOQUTC-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.17
Rot. Bonds4

About 1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one

1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 160500325) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID160500325
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)CCCO3)C2
InChIInChI=1S/C20H26N2O5S/c1-20(2,13-23)19(24)21-9-15-11-22(12-16(15)10-21)28(25,26)17-5-6-18-14(8-17)4-3-7-27-18/h5-6,8,23H,3-4,7,9-13H2,1-2H3
InChIKeyQRRWLTPDBOQUTC-UHFFFAOYSA-N
XLogP1.17
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 137488697
1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-4-ethylsulfonylpiperazine
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(3S,4S)-1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
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2-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
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3,4-dihydro-2H-chromene-6-sulfonic acid
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tert-butyl 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine-1-carboxylate
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[1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-methylpyrrolidin-3-yl]methanamine
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1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
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3,4-dihydro-2H-chromene-6-sulfonyl chloride;ethane
CID 123201735
5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 160500325) is 1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one is CC(C)(CO)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)CCCO3)C2.
What is the InChIKey of 1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is QRRWLTPDBOQUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-20(2,13-23)19(24)21-9-15-11-22(12-16(15)10-21)28(25,26)17-5-6-18-14(8-17)4-3-7-27-18/h5-6,8,23H,3-4,7,9-13H2,1-2H3.
What are the key properties of 1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 406.50 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 160500325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).