2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde

C21H23NO3S — CID 101488137

IUPAC2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C[C@@H]3CC[C@@]32CC=O)cc1
InChIInChI=1S/C21H23NO3S/c1-16-7-9-19(10-8-16)26(24,25)22-20(17-5-3-2-4-6-17)15-18-11-12-21(18,22)13-14-23/h2-10,14,18,20H,11-13,15H2,1H3/t18-,20+,21+/m0/s1
InChIKeyHPGVXUGUIOQVRJ-CEWLAPEOSA-N
MW369.49 g/mol
LogP3.87
Rot. Bonds5

About 2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde

2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde (PubChem CID 101488137) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde
PubChem CID101488137
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C[C@@H]3CC[C@@]32CC=O)cc1
InChIInChI=1S/C21H23NO3S/c1-16-7-9-19(10-8-16)26(24,25)22-20(17-5-3-2-4-6-17)15-18-11-12-21(18,22)13-14-23/h2-10,14,18,20H,11-13,15H2,1H3/t18-,20+,21+/m0/s1
InChIKeyHPGVXUGUIOQVRJ-CEWLAPEOSA-N
XLogP3.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 58434618
(2S,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine
CID 162399176
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal
CID 101118694
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-thiazolidine
CID 86224665
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde (CID 101488137) is 2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C[C@@H]3CC[C@@]32CC=O)cc1.
What is the InChIKey of 2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde?
The InChIKey is HPGVXUGUIOQVRJ-CEWLAPEOSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-16-7-9-19(10-8-16)26(24,25)22-20(17-5-3-2-4-6-17)15-18-11-12-21(18,22)13-14-23/h2-10,14,18,20H,11-13,15H2,1H3/t18-,20+,21+/m0/s1.
What are the key properties of 2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde?
2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde has a molecular weight of 369.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde is sourced from PubChem (CID 101488137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).