(3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole

C20H23BrN2O2S — CID 139071908

IUPAC(3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole
SMILESCC[C@H]1[C@H]2[C@H](CCN2c2ccc(Br)cc2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23BrN2O2S/c1-2-19-20-15(12-13-22(20)17-10-8-16(21)9-11-17)14-23(19)26(24,25)18-6-4-3-5-7-18/h3-11,15,19-20H,2,12-14H2,1H3/t15-,19+,20-/m1/s1
InChIKeyUSKYFTNXDJBTGP-UIAACRFSSA-N
MW435.39 g/mol
LogP4.13
Rot. Bonds4

About (3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole

(3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole (PubChem CID 139071908) has the molecular formula C20H23BrN2O2S and a molecular weight of 435.39 g/mol. Its IUPAC name is (3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole
PubChem CID139071908
Molecular FormulaC20H23BrN2O2S
Molecular Weight435.39 g/mol
Exact Mass434.07
IUPAC Name(3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole
SMILESCC[C@H]1[C@H]2[C@H](CCN2c2ccc(Br)cc2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23BrN2O2S/c1-2-19-20-15(12-13-22(20)17-10-8-16(21)9-11-17)14-23(19)26(24,25)18-6-4-3-5-7-18/h3-11,15,19-20H,2,12-14H2,1H3/t15-,19+,20-/m1/s1
InChIKeyUSKYFTNXDJBTGP-UIAACRFSSA-N
XLogP4.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole?
The IUPAC name of (3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole (CID 139071908) is (3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole.
What is the SMILES notation for (3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole?
The canonical SMILES for (3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole is CC[C@H]1[C@H]2[C@H](CCN2c2ccc(Br)cc2)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole?
The InChIKey is USKYFTNXDJBTGP-UIAACRFSSA-N. The full InChI is InChI=1S/C20H23BrN2O2S/c1-2-19-20-15(12-13-22(20)17-10-8-16(21)9-11-17)14-23(19)26(24,25)18-6-4-3-5-7-18/h3-11,15,19-20H,2,12-14H2,1H3/t15-,19+,20-/m1/s1.
What are the key properties of (3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole?
(3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole has a molecular weight of 435.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 139071908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).