(1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde

C16H16BrNO4S — CID 134923190

IUPAC(1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@@]3(Br)C=C[C@@H]2C[C@]3(C)C=O)cc1
InChIInChI=1S/C16H16BrNO4S/c1-11-3-5-13(6-4-11)23(21,22)18-12-7-8-16(17,14(18)20)15(2,9-12)10-19/h3-8,10,12H,9H2,1-2H3/t12-,15-,16+/m1/s1
InChIKeyJXPLZKAOGFAQQR-WQVCFCJDSA-N
MW398.28 g/mol
LogP2.19
Rot. Bonds3

About (1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde

(1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde (PubChem CID 134923190) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is (1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde.

Molecular Properties

Compound Name(1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
PubChem CID134923190
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name(1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@@]3(Br)C=C[C@@H]2C[C@]3(C)C=O)cc1
InChIInChI=1S/C16H16BrNO4S/c1-11-3-5-13(6-4-11)23(21,22)18-12-7-8-16(17,14(18)20)15(2,9-12)10-19/h3-8,10,12H,9H2,1-2H3/t12-,15-,16+/m1/s1
InChIKeyJXPLZKAOGFAQQR-WQVCFCJDSA-N
XLogP2.19
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 15666470
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 12025296
(1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde
CID 135009638
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 135042515
(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 58434618
4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 86016527
(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
CID 132506821
5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141036
(4R)-1-(4-methylphenyl)sulfonyl-4-[(Z)-prop-1-enyl]azetidin-2-one
CID 154708498

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
The IUPAC name of (1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde (CID 134923190) is (1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde.
What is the SMILES notation for (1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
The canonical SMILES for (1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde is Cc1ccc(S(=O)(=O)N2C(=O)[C@@]3(Br)C=C[C@@H]2C[C@]3(C)C=O)cc1.
What is the InChIKey of (1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
The InChIKey is JXPLZKAOGFAQQR-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-11-3-5-13(6-4-11)23(21,22)18-12-7-8-16(17,14(18)20)15(2,9-12)10-19/h3-8,10,12H,9H2,1-2H3/t12-,15-,16+/m1/s1.
What are the key properties of (1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
(1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde has a molecular weight of 398.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde is sourced from PubChem (CID 134923190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).