(3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde

C21H29NO3S — CID 102109588

IUPAC(3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde
SMILESC=C(C1CCCCC1)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@H]1C=O
InChIInChI=1S/C21H29NO3S/c1-16-8-10-20(11-9-16)26(24,25)22-13-12-19(15-23)21(14-22)17(2)18-6-4-3-5-7-18/h8-11,15,18-19,21H,2-7,12-14H2,1H3/t19-,21-/m0/s1
InChIKeyNOXOUQMFMKMLQN-FPOVZHCZSA-N
MW375.53 g/mol
LogP3.96
Rot. Bonds5

About (3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde

(3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde (PubChem CID 102109588) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is (3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name(3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde
PubChem CID102109588
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name(3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde
SMILESC=C(C1CCCCC1)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@H]1C=O
InChIInChI=1S/C21H29NO3S/c1-16-8-10-20(11-9-16)26(24,25)22-13-12-19(15-23)21(14-22)17(2)18-6-4-3-5-7-18/h8-11,15,18-19,21H,2-7,12-14H2,1H3/t19-,21-/m0/s1
InChIKeyNOXOUQMFMKMLQN-FPOVZHCZSA-N
XLogP3.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
(3R,4R)-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)piperidin-4-ol
CID 177395494
1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846066
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023
trimethyl-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethenyl]silane
CID 102254531
(3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156240
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde?
The IUPAC name of (3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde (CID 102109588) is (3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde.
What is the SMILES notation for (3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde?
The canonical SMILES for (3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde is C=C(C1CCCCC1)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@H]1C=O.
What is the InChIKey of (3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde?
The InChIKey is NOXOUQMFMKMLQN-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-16-8-10-20(11-9-16)26(24,25)22-13-12-19(15-23)21(14-22)17(2)18-6-4-3-5-7-18/h8-11,15,18-19,21H,2-7,12-14H2,1H3/t19-,21-/m0/s1.
What are the key properties of (3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde?
(3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde has a molecular weight of 375.53 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1-cyclohexylethenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde is sourced from PubChem (CID 102109588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).