(1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one

C22H22BrNO4S — CID 134852926

IUPAC(1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C(=O)CCC[C@@H]3[C@@H]2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H22BrNO4S/c1-14-5-11-17(12-6-14)29(27,28)24-13-19-18(3-2-4-20(19)25)21(24)22(26)15-7-9-16(23)10-8-15/h5-12,18-19,21H,2-4,13H2,1H3/t18-,19-,21+/m0/s1
InChIKeyYCAYWYGCQZLPTL-IRFCIJBXSA-N
MW476.39 g/mol
LogP4.00
Rot. Bonds4

About (1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one

(1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one (PubChem CID 134852926) has the molecular formula C22H22BrNO4S and a molecular weight of 476.39 g/mol. Its IUPAC name is (1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one.

Molecular Properties

Compound Name(1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one
PubChem CID134852926
Molecular FormulaC22H22BrNO4S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC Name(1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C(=O)CCC[C@@H]3[C@@H]2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H22BrNO4S/c1-14-5-11-17(12-6-14)29(27,28)24-13-19-18(3-2-4-20(19)25)21(24)22(26)15-7-9-16(23)10-8-15/h5-12,18-19,21H,2-4,13H2,1H3/t18-,19-,21+/m0/s1
InChIKeyYCAYWYGCQZLPTL-IRFCIJBXSA-N
XLogP4.00
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 46928713
1-[(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one
CID 71659572
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
(3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 134839393
(4R,5S)-5-benzoyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one
CID 134951321
(2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone
CID 134951915
[(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone
CID 134955830
(4-bromophenyl)-[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 139091583
(3aS)-7-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-6-propan-2-ylidene-1,3,3a,4-tetrahydroisoindol-5-one
CID 139182355
(2'S,4'S)-2'-(4-bromophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936051
(2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone
CID 166447905
[(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone
CID 25135338

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one?
The IUPAC name of (1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one (CID 134852926) is (1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one.
What is the SMILES notation for (1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one?
The canonical SMILES for (1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3C(=O)CCC[C@@H]3[C@@H]2C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one?
The InChIKey is YCAYWYGCQZLPTL-IRFCIJBXSA-N. The full InChI is InChI=1S/C22H22BrNO4S/c1-14-5-11-17(12-6-14)29(27,28)24-13-19-18(3-2-4-20(19)25)21(24)22(26)15-7-9-16(23)10-8-15/h5-12,18-19,21H,2-4,13H2,1H3/t18-,19-,21+/m0/s1.
What are the key properties of (1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one?
(1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one has a molecular weight of 476.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one is sourced from PubChem (CID 134852926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).