3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline

C31H29BrN2O2S — CID 72501052

IUPAC3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline
SMILESCc1ccc(S(=O)(=O)N2CC3C(c4ccccc4)c4cc(Br)ccc4NC3C2Cc2ccccc2)cc1
InChIInChI=1S/C31H29BrN2O2S/c1-21-12-15-25(16-13-21)37(35,36)34-20-27-30(23-10-6-3-7-11-23)26-19-24(32)14-17-28(26)33-31(27)29(34)18-22-8-4-2-5-9-22/h2-17,19,27,29-31,33H,18,20H2,1H3
InChIKeyOFOMODUGPFBYMO-UHFFFAOYSA-N
MW573.56 g/mol
LogP6.62
Rot. Bonds5

About 3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline

3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline (PubChem CID 72501052) has the molecular formula C31H29BrN2O2S and a molecular weight of 573.56 g/mol. Its IUPAC name is 3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline.

Molecular Properties

Compound Name3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline
PubChem CID72501052
Molecular FormulaC31H29BrN2O2S
Molecular Weight573.56 g/mol
Exact Mass572.11
IUPAC Name3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline
SMILESCc1ccc(S(=O)(=O)N2CC3C(c4ccccc4)c4cc(Br)ccc4NC3C2Cc2ccccc2)cc1
InChIInChI=1S/C31H29BrN2O2S/c1-21-12-15-25(16-13-21)37(35,36)34-20-27-30(23-10-6-3-7-11-23)26-19-24(32)14-17-28(26)33-31(27)29(34)18-22-8-4-2-5-9-22/h2-17,19,27,29-31,33H,18,20H2,1H3
InChIKeyOFOMODUGPFBYMO-UHFFFAOYSA-N
XLogP6.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane
CID 102390950
[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664902
(3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine
CID 71623166
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
(6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine
CID 162673281
bis((3R,3aS,9R,9aS)-7-bromo-3-[(1S)-2-nitro-1-phenylethyl]-9-phenyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinoline);chloroform
CID 139037332
1-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 135021506

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline?
The IUPAC name of 3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline (CID 72501052) is 3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline.
What is the SMILES notation for 3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline?
The canonical SMILES for 3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline is Cc1ccc(S(=O)(=O)N2CC3C(c4ccccc4)c4cc(Br)ccc4NC3C2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline?
The InChIKey is OFOMODUGPFBYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN2O2S/c1-21-12-15-25(16-13-21)37(35,36)34-20-27-30(23-10-6-3-7-11-23)26-19-24(32)14-17-28(26)33-31(27)29(34)18-22-8-4-2-5-9-22/h2-17,19,27,29-31,33H,18,20H2,1H3.
What are the key properties of 3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline?
3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline has a molecular weight of 573.56 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline is sourced from PubChem (CID 72501052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).