[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone

C20H22N2O5S — CID 138607575

IUPAC[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone
SMILESCOCC1(C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4occc4c2)C3)CC1
InChIInChI=1S/C20H22N2O5S/c1-26-13-20(5-6-20)19(23)21-9-15-11-22(12-16(15)10-21)28(24,25)17-2-3-18-14(8-17)4-7-27-18/h2-4,7-8H,5-6,9-13H2,1H3
InChIKeyWSZFHGGWJIUPSQ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.00
Rot. Bonds5

About [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone

[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone (PubChem CID 138607575) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone
PubChem CID138607575
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone
SMILESCOCC1(C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4occc4c2)C3)CC1
InChIInChI=1S/C20H22N2O5S/c1-26-13-20(5-6-20)19(23)21-9-15-11-22(12-16(15)10-21)28(24,25)17-2-3-18-14(8-17)4-7-27-18/h2-4,7-8H,5-6,9-13H2,1H3
InChIKeyWSZFHGGWJIUPSQ-UHFFFAOYSA-N
XLogP2.00
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 146530952
[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3R)-oxolan-3-yl]methanone
CID 138607585
5-(1-benzofuran-5-ylsulfonyl)-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 146421105
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120616987
1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one
CID 138637563
N-[[1-(1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-N-ethylbenzamide
CID 71737633
5-[1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 166314382
1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one
CID 138637631
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
2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90444694
1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran
CID 142437271
5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146529997

Frequently Asked Questions

What is the IUPAC name of [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone?
The IUPAC name of [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone (CID 138607575) is [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone.
What is the SMILES notation for [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone?
The canonical SMILES for [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone is COCC1(C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4occc4c2)C3)CC1.
What is the InChIKey of [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone?
The InChIKey is WSZFHGGWJIUPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-26-13-20(5-6-20)19(23)21-9-15-11-22(12-16(15)10-21)28(24,25)17-2-3-18-14(8-17)4-7-27-18/h2-4,7-8H,5-6,9-13H2,1H3.
What are the key properties of [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone?
[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone has a molecular weight of 402.47 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone is sourced from PubChem (CID 138607575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).