(1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde

C20H25NO4S — CID 134834698

IUPAC(1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde
SMILESCC(=O)C[C@H]1[C@H]2CC(C)=C(C)[C@]1(C=O)CCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25NO4S/c1-14-11-19-18(12-15(2)23)20(13-22,16(14)3)9-10-21(19)26(24,25)17-7-5-4-6-8-17/h4-8,13,18-19H,9-12H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyFVYRHBVKLPHTLN-XUVXKRRUSA-N
MW375.49 g/mol
LogP2.97
Rot. Bonds5

About (1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde

(1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde (PubChem CID 134834698) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is (1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde.

Molecular Properties

Compound Name(1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde
PubChem CID134834698
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name(1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde
SMILESCC(=O)C[C@H]1[C@H]2CC(C)=C(C)[C@]1(C=O)CCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25NO4S/c1-14-11-19-18(12-15(2)23)20(13-22,16(14)3)9-10-21(19)26(24,25)17-7-5-4-6-8-17/h4-8,13,18-19H,9-12H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyFVYRHBVKLPHTLN-XUVXKRRUSA-N
XLogP2.97
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-2-{[1-(phenylsulfonyl)-4-piperidinyl]carbonyl}-1,3-cyclohexanedione
CID 3262567
2-[1-(Benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione
CID 3839392
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696
2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477695
1-[1-(4-Methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone
CID 20644460
(3R,4R)-3-(cyclopenten-1-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde
CID 71764115
(1R,5S,6S)-1,6-Dimethyl-3-tosyl-3-azabicyclo[3.3.1]nonan-7-one
CID 74627749
1-Cyclopentyl-5-methyl-3-tosyl-3-azabicyclo[3.3.1]nonan-7-one
CID 74627752
1-Isopropyl-5-methyl-3-tosyl-3-azabicyclo[3.3.1]nonan-7-one
CID 74627756
(3R,4S)-3-((S)-6-methylhept-5-en-2-yl)-1-tosylpiperidine-4-carbaldehyde
CID 127053516
(3R,4S)-3-isopropyl-3-methyl-1-tosylpiperidine-4-carbaldehyde
CID 127053517
(3R,4S)-3-cyclopentyl-1-tosylpiperidine-4-carbaldehyde
CID 127053529

Frequently Asked Questions

What is the IUPAC name of (1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde?
The IUPAC name of (1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde (CID 134834698) is (1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde.
What is the SMILES notation for (1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde?
The canonical SMILES for (1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde is CC(=O)C[C@H]1[C@H]2CC(C)=C(C)[C@]1(C=O)CCN2S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde?
The InChIKey is FVYRHBVKLPHTLN-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14-11-19-18(12-15(2)23)20(13-22,16(14)3)9-10-21(19)26(24,25)17-7-5-4-6-8-17/h4-8,13,18-19H,9-12H2,1-3H3/t18-,19+,20+/m0/s1.
What are the key properties of (1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde?
(1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde has a molecular weight of 375.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde is sourced from PubChem (CID 134834698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).