(3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one

C21H20BrNO4S — CID 71733365

IUPAC(3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one
SMILESC=C(c1ccc(Br)cc1)[C@]12CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]1CC(=O)O2
InChIInChI=1S/C21H20BrNO4S/c1-14-3-9-18(10-4-14)28(25,26)23-12-11-21(19(23)13-20(24)27-21)15(2)16-5-7-17(22)8-6-16/h3-10,19H,2,11-13H2,1H3/t19-,21+/m0/s1
InChIKeyDWPPMUFZEDOZID-PZJWPPBQSA-N
MW462.37 g/mol
LogP3.92
Rot. Bonds4

About (3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one

(3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one (PubChem CID 71733365) has the molecular formula C21H20BrNO4S and a molecular weight of 462.37 g/mol. Its IUPAC name is (3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one
PubChem CID71733365
Molecular FormulaC21H20BrNO4S
Molecular Weight462.37 g/mol
Exact Mass461.03
IUPAC Name(3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one
SMILESC=C(c1ccc(Br)cc1)[C@]12CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]1CC(=O)O2
InChIInChI=1S/C21H20BrNO4S/c1-14-3-9-18(10-4-14)28(25,26)23-12-11-21(19(23)13-20(24)27-21)15(2)16-5-7-17(22)8-6-16/h3-10,19H,2,11-13H2,1H3/t19-,21+/m0/s1
InChIKeyDWPPMUFZEDOZID-PZJWPPBQSA-N
XLogP3.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one?
The IUPAC name of (3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one (CID 71733365) is (3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one.
What is the SMILES notation for (3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one?
The canonical SMILES for (3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one is C=C(c1ccc(Br)cc1)[C@]12CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]1CC(=O)O2.
What is the InChIKey of (3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one?
The InChIKey is DWPPMUFZEDOZID-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H20BrNO4S/c1-14-3-9-18(10-4-14)28(25,26)23-12-11-21(19(23)13-20(24)27-21)15(2)16-5-7-17(22)8-6-16/h3-10,19H,2,11-13H2,1H3/t19-,21+/m0/s1.
What are the key properties of (3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one?
(3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one has a molecular weight of 462.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one is sourced from PubChem (CID 71733365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).