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

C15H18F2N2O4S — CID 98778729

IUPAC(3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)C[C@H]2[C@@H]1CCN2S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C15H18F2N2O4S/c1-23-5-4-18-13-2-3-19(14(13)9-15(18)20)24(21,22)12-7-10(16)6-11(17)8-12/h6-8,13-14H,2-5,9H2,1H3/t13-,14-/m0/s1
InChIKeyNKBPDPCYIFIJFR-KBPBESRZSA-N
MW360.38 g/mol
LogP0.98
Rot. Bonds5

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

(3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 98778729) has the molecular formula C15H18F2N2O4S and a molecular weight of 360.38 g/mol. Its IUPAC name is (3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID98778729
Molecular FormulaC15H18F2N2O4S
Molecular Weight360.38 g/mol
Exact Mass360.10
IUPAC Name(3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)C[C@H]2[C@@H]1CCN2S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C15H18F2N2O4S/c1-23-5-4-18-13-2-3-19(14(13)9-15(18)20)24(21,22)12-7-10(16)6-11(17)8-12/h6-8,13-14H,2-5,9H2,1H3/t13-,14-/m0/s1
InChIKeyNKBPDPCYIFIJFR-KBPBESRZSA-N
XLogP0.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131697588
(3aS,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778727
4-amino-5-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 106534355
(3aR,6aS)-1-[2-(4-fluorophenyl)acetyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458676
N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide
CID 131654456
4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134071428
(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
(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
(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
methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409906
4-(3,5-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600178
1-(3,5-difluorophenyl)sulfonyl-2-pyrrolidin-2-ylpyrrolidine
CID 62275261

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (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) is (3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is COCCN1C(=O)C[C@H]2[C@@H]1CCN2S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of (3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is NKBPDPCYIFIJFR-KBPBESRZSA-N. The full InChI is InChI=1S/C15H18F2N2O4S/c1-23-5-4-18-13-2-3-19(14(13)9-15(18)20)24(21,22)12-7-10(16)6-11(17)8-12/h6-8,13-14H,2-5,9H2,1H3/t13-,14-/m0/s1.
What are the key properties of (3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 360.38 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 98778729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).