[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

C24H25N3O5S — CID 163906465

IUPAC[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
SMILESO=C(N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)NCCO3)C2)C1(c2ccccc2)CC1O
InChIInChI=1S/C24H25N3O5S/c28-22-11-24(22,18-4-2-1-3-5-18)23(29)26-12-16-14-27(15-17(16)13-26)33(30,31)19-6-7-21-20(10-19)25-8-9-32-21/h1-7,10,22,25,28H,8-9,11-15H2
InChIKeyQOIJMXZKBYFJAI-UHFFFAOYSA-N
MW467.55 g/mol
LogP1.34
Rot. Bonds4

About [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

[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 (PubChem CID 163906465) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163906465
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name[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
SMILESO=C(N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)NCCO3)C2)C1(c2ccccc2)CC1O
InChIInChI=1S/C24H25N3O5S/c28-22-11-24(22,18-4-2-1-3-5-18)23(29)26-12-16-14-27(15-17(16)13-26)33(30,31)19-6-7-21-20(10-19)25-8-9-32-21/h1-7,10,22,25,28H,8-9,11-15H2
InChIKeyQOIJMXZKBYFJAI-UHFFFAOYSA-N
XLogP1.34
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82098760
6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 58641530
(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
[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
1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-4-yl)ethanone
CID 146530488
(2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
CID 156876021
2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
CID 166772778
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
N-methyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82098762
2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone
CID 162477331
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)NCCO3)C2)C1(c2ccccc2)CC1O.
What is the InChIKey of [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?
The InChIKey is QOIJMXZKBYFJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c28-22-11-24(22,18-4-2-1-3-5-18)23(29)26-12-16-14-27(15-17(16)13-26)33(30,31)19-6-7-21-20(10-19)25-8-9-32-21/h1-7,10,22,25,28H,8-9,11-15H2.
What are the key properties of [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?
[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 has a molecular weight of 467.55 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163906465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).