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

C24H30BrNO3S — CID 139107264

IUPAC(3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one
SMILESCC(C)=C1C(=C2CCCCC2)C(=O)C[C@@]2(C)CN(S(=O)(=O)c3ccc(Br)cc3)C[C@@H]12
InChIInChI=1S/C24H30BrNO3S/c1-16(2)22-20-14-26(30(28,29)19-11-9-18(25)10-12-19)15-24(20,3)13-21(27)23(22)17-7-5-4-6-8-17/h9-12,20H,4-8,13-15H2,1-3H3/t20-,24-/m0/s1
InChIKeyBQTCXQFBWPTAPZ-RDPSFJRHSA-N
MW492.48 g/mol
LogP5.65
Rot. Bonds2

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

(3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one (PubChem CID 139107264) has the molecular formula C24H30BrNO3S and a molecular weight of 492.48 g/mol. Its IUPAC name is (3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one.

Molecular Properties

Compound Name(3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one
PubChem CID139107264
Molecular FormulaC24H30BrNO3S
Molecular Weight492.48 g/mol
Exact Mass491.11
IUPAC Name(3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one
SMILESCC(C)=C1C(=C2CCCCC2)C(=O)C[C@@]2(C)CN(S(=O)(=O)c3ccc(Br)cc3)C[C@@H]12
InChIInChI=1S/C24H30BrNO3S/c1-16(2)22-20-14-26(30(28,29)19-11-9-18(25)10-12-19)15-24(20,3)13-21(27)23(22)17-7-5-4-6-8-17/h9-12,20H,4-8,13-15H2,1-3H3/t20-,24-/m0/s1
InChIKeyBQTCXQFBWPTAPZ-RDPSFJRHSA-N
XLogP5.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 55.65
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

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5-(4-bromophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
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1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
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1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
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azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone
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1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
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(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one?
The IUPAC name of (3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one (CID 139107264) is (3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one.
What is the SMILES notation for (3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one?
The canonical SMILES for (3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one is CC(C)=C1C(=C2CCCCC2)C(=O)C[C@@]2(C)CN(S(=O)(=O)c3ccc(Br)cc3)C[C@@H]12.
What is the InChIKey of (3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one?
The InChIKey is BQTCXQFBWPTAPZ-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H30BrNO3S/c1-16(2)22-20-14-26(30(28,29)19-11-9-18(25)10-12-19)15-24(20,3)13-21(27)23(22)17-7-5-4-6-8-17/h9-12,20H,4-8,13-15H2,1-3H3/t20-,24-/m0/s1.
What are the key properties of (3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one?
(3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one has a molecular weight of 492.48 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(4-bromophenyl)sulfonyl-6-cyclohexylidene-3a-methyl-7-propan-2-ylidene-1,3,4,7a-tetrahydroisoindol-5-one is sourced from PubChem (CID 139107264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).