(3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one

C24H24BrNO3S — CID 139182355

IUPAC(3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one
SMILESCC(C)=C1C(=O)C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C1c1ccc(Br)cc1
InChIInChI=1S/C24H24BrNO3S/c1-15(2)23-22(27)12-18-13-26(30(28,29)20-10-4-16(3)5-11-20)14-21(18)24(23)17-6-8-19(25)9-7-17/h4-11,18H,12-14H2,1-3H3/t18-/m1/s1
InChIKeyVFGOEPADTBMRNL-GOSISDBHSA-N
MW486.43 g/mol
LogP5.14
Rot. Bonds3

About (3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one

(3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one (PubChem CID 139182355) has the molecular formula C24H24BrNO3S and a molecular weight of 486.43 g/mol. Its IUPAC name is (3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one.

Molecular Properties

Compound Name(3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one
PubChem CID139182355
Molecular FormulaC24H24BrNO3S
Molecular Weight486.43 g/mol
Exact Mass485.07
IUPAC Name(3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one
SMILESCC(C)=C1C(=O)C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C1c1ccc(Br)cc1
InChIInChI=1S/C24H24BrNO3S/c1-15(2)23-22(27)12-18-13-26(30(28,29)20-10-4-16(3)5-11-20)14-21(18)24(23)17-6-8-19(25)9-7-17/h4-11,18H,12-14H2,1-3H3/t18-/m1/s1
InChIKeyVFGOEPADTBMRNL-GOSISDBHSA-N
XLogP5.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8a-(4-bromobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442960
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
1-[2-(4-Methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone
CID 89904274
(6aS)-2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11164038
1-[(7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone
CID 11567369
(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one
CID 23629180
(4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 46928713
1-[2-(4-Methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone
CID 73009711
(3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
CID 101110390

Frequently Asked Questions

What is the IUPAC name of (3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one?
The IUPAC name of (3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one (CID 139182355) is (3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one.
What is the SMILES notation for (3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one?
The canonical SMILES for (3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one is CC(C)=C1C(=O)C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C1c1ccc(Br)cc1.
What is the InChIKey of (3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one?
The InChIKey is VFGOEPADTBMRNL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24BrNO3S/c1-15(2)23-22(27)12-18-13-26(30(28,29)20-10-4-16(3)5-11-20)14-21(18)24(23)17-6-8-19(25)9-7-17/h4-11,18H,12-14H2,1-3H3/t18-/m1/s1.
What are the key properties of (3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one?
(3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one has a molecular weight of 486.43 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one is sourced from PubChem (CID 139182355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).