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

C22H21NO5S — CID 15666470

IUPAC(1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@@]3(OCc4ccccc4)C=C[C@@H]2C[C@@H]3C=O)cc1
InChIInChI=1S/C22H21NO5S/c1-16-7-9-20(10-8-16)29(26,27)23-19-11-12-22(21(23)25,18(13-19)14-24)28-15-17-5-3-2-4-6-17/h2-12,14,18-19H,13,15H2,1H3/t18-,19-,22-/m1/s1
InChIKeyBNNMOBMRDSFBQQ-WOIUINJBSA-N
MW411.48 g/mol
LogP2.63
Rot. Bonds6

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

(1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde (PubChem CID 15666470) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is (1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde.

Molecular Properties

Compound Name(1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
PubChem CID15666470
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name(1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@@]3(OCc4ccccc4)C=C[C@@H]2C[C@@H]3C=O)cc1
InChIInChI=1S/C22H21NO5S/c1-16-7-9-20(10-8-16)29(26,27)23-19-11-12-22(21(23)25,18(13-19)14-24)28-15-17-5-3-2-4-6-17/h2-12,14,18-19H,13,15H2,1H3/t18-,19-,22-/m1/s1
InChIKeyBNNMOBMRDSFBQQ-WOIUINJBSA-N
XLogP2.63
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene
CID 44607494
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine
CID 11167941
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
(2S,6R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,6-dihydropyridin-3-one
CID 134872121
1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
The IUPAC name of (1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde (CID 15666470) is (1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde.
What is the SMILES notation for (1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
The canonical SMILES for (1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde is Cc1ccc(S(=O)(=O)N2C(=O)[C@@]3(OCc4ccccc4)C=C[C@@H]2C[C@@H]3C=O)cc1.
What is the InChIKey of (1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
The InChIKey is BNNMOBMRDSFBQQ-WOIUINJBSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-16-7-9-20(10-8-16)29(26,27)23-19-11-12-22(21(23)25,18(13-19)14-24)28-15-17-5-3-2-4-6-17/h2-12,14,18-19H,13,15H2,1H3/t18-,19-,22-/m1/s1.
What are the key properties of (1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
(1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde has a molecular weight of 411.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-2-(4-methylphenyl)sulfonyl-3-oxo-4-phenylmethoxy-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde is sourced from PubChem (CID 15666470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).