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

C18H23N3O5S — CID 137488697

IUPAC1-[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
SMILESCC(C)(O)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)NCCO3)C2
InChIInChI=1S/C18H23N3O5S/c1-18(2,23)17(22)20-8-12-10-21(11-13(12)9-20)27(24,25)14-3-4-16-15(7-14)19-5-6-26-16/h3-4,7,19,23H,5-6,8-11H2,1-2H3
InChIKeyGGMKHRGYPVZXRK-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.40
Rot. Bonds3

About 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

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 (PubChem CID 137488697) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID137488697
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name1-[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
SMILESCC(C)(O)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)NCCO3)C2
InChIInChI=1S/C18H23N3O5S/c1-18(2,23)17(22)20-8-12-10-21(11-13(12)9-20)27(24,25)14-3-4-16-15(7-14)19-5-6-26-16/h3-4,7,19,23H,5-6,8-11H2,1-2H3
InChIKeyGGMKHRGYPVZXRK-UHFFFAOYSA-N
XLogP0.40
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2-hydroxy-1-phenylcyclopropyl)methanone
CID 163906465
6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82098760
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
(2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone
CID 146530447
(2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one
CID 146530092
6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 58641530
N-methyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82098762
(2S)-2-(3-bromophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
CID 146490806
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)ethanone
CID 166625903
(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone
CID 146448173
[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid
CID 146446382
tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate
CID 146448123

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)NCCO3)C2.
What is the InChIKey of 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?
The InChIKey is GGMKHRGYPVZXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-18(2,23)17(22)20-8-12-10-21(11-13(12)9-20)27(24,25)14-3-4-16-15(7-14)19-5-6-26-16/h3-4,7,19,23H,5-6,8-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 393.47 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137488697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).