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

C16H22N2O5S — CID 98778728

IUPAC(3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H22N2O5S/c1-22-10-9-17-14-7-8-18(15(14)11-16(17)19)24(20,21)13-5-3-12(23-2)4-6-13/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyHSATVODGAKUDOP-CABCVRRESA-N
MW354.43 g/mol
LogP0.71
Rot. Bonds6

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

(3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 98778728) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID98778728
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H22N2O5S/c1-22-10-9-17-14-7-8-18(15(14)11-16(17)19)24(20,21)13-5-3-12(23-2)4-6-13/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyHSATVODGAKUDOP-CABCVRRESA-N
XLogP0.71
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 98778728) is (3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-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)c1ccc(OC)cc1.
What is the InChIKey of (3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is HSATVODGAKUDOP-CABCVRRESA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-22-10-9-17-14-7-8-18(15(14)11-16(17)19)24(20,21)13-5-3-12(23-2)4-6-13/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 354.43 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 98778728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).