4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C16H22N2O4S — CID 131697588

IUPAC4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)CC2C1CCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O4S/c1-12-3-5-13(6-4-12)23(20,21)18-8-7-14-15(18)11-16(19)17(14)9-10-22-2/h3-6,14-15H,7-11H2,1-2H3
InChIKeyPGYOAUGAPSPYFY-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.01
Rot. Bonds5

About 4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 131697588) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID131697588
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)CC2C1CCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O4S/c1-12-3-5-13(6-4-12)23(20,21)18-8-7-14-15(18)11-16(19)17(14)9-10-22-2/h3-6,14-15H,7-11H2,1-2H3
InChIKeyPGYOAUGAPSPYFY-UHFFFAOYSA-N
XLogP1.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778727
(3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778729
(3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458688
1-(4-methylphenyl)sulfonyl-2-[2-[2-[1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]ethyl]azetidine
CID 165355383
1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one
CID 56954398
1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one
CID 56954410
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124795863
1-(2-methoxyethyl)-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 20955369
(3aR,6aS)-4-(2-methoxyethyl)-1-(5-methylpyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97408112
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 162402882

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of 4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 131697588) is 4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for 4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for 4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is COCCN1C(=O)CC2C1CCN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is PGYOAUGAPSPYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12-3-5-13(6-4-12)23(20,21)18-8-7-14-15(18)11-16(19)17(14)9-10-22-2/h3-6,14-15H,7-11H2,1-2H3.
What are the key properties of 4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 338.43 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 131697588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).