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

C22H29N3O5S — CID 146530488

IUPAC1-[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
SMILESCN1CCOc2ccc(S(=O)(=O)N3CC4=C(CN(C(=O)CC5CCOCC5)C4)C3)cc21
InChIInChI=1S/C22H29N3O5S/c1-23-6-9-30-21-3-2-19(11-20(21)23)31(27,28)25-14-17-12-24(13-18(17)15-25)22(26)10-16-4-7-29-8-5-16/h2-3,11,16H,4-10,12-15H2,1H3
InChIKeyKBXZPFIJNZPFAP-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.48
Rot. Bonds4

About 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

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 (PubChem CID 146530488) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146530488
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name1-[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
SMILESCN1CCOc2ccc(S(=O)(=O)N3CC4=C(CN(C(=O)CC5CCOCC5)C4)C3)cc21
InChIInChI=1S/C22H29N3O5S/c1-23-6-9-30-21-3-2-19(11-20(21)23)31(27,28)25-14-17-12-24(13-18(17)15-25)22(26)10-16-4-7-29-8-5-16/h2-3,11,16H,4-10,12-15H2,1H3
InChIKeyKBXZPFIJNZPFAP-UHFFFAOYSA-N
XLogP1.48
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530118
[1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 146530151
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 20861548
4-(2-morpholin-4-yl-2-oxoethyl)-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 20903081
4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 141196357
N-(cyclopropylmethyl)-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 58702059
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 92667153
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 118225622
5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 42930226
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCOc2ccc(S(=O)(=O)N3CC4=C(CN(C(=O)CC5CCOCC5)C4)C3)cc21.
What is the InChIKey of 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?
The InChIKey is KBXZPFIJNZPFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-23-6-9-30-21-3-2-19(11-20(21)23)31(27,28)25-14-17-12-24(13-18(17)15-25)22(26)10-16-4-7-29-8-5-16/h2-3,11,16H,4-10,12-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 447.56 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146530488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).