(3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde

C21H31NO3S — CID 127053516

IUPAC(3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde
SMILESCC(C)=CCC[C@H](C)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@@H]1C=O
InChIInChI=1S/C21H31NO3S/c1-16(2)6-5-7-18(4)21-14-22(13-12-19(21)15-23)26(24,25)20-10-8-17(3)9-11-20/h6,8-11,15,18-19,21H,5,7,12-14H2,1-4H3/t18-,19+,21+/m0/s1
InChIKeySBZMLPBAUARJSM-QKNQBKEWSA-N
MW377.55 g/mol
LogP4.20
Rot. Bonds7

About (3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde

(3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde (PubChem CID 127053516) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is (3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name(3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde
PubChem CID127053516
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name(3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde
SMILESCC(C)=CCC[C@H](C)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@@H]1C=O
InChIInChI=1S/C21H31NO3S/c1-16(2)6-5-7-18(4)21-14-22(13-12-19(21)15-23)26(24,25)20-10-8-17(3)9-11-20/h6,8-11,15,18-19,21H,5,7,12-14H2,1-4H3/t18-,19+,21+/m0/s1
InChIKeySBZMLPBAUARJSM-QKNQBKEWSA-N
XLogP4.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.20
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

N-ethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3161026
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-propylbenzenesulfonamide
CID 653436
1-[3-[4-(2-Methylpropylsulfamoyl)phenyl]propanoyl]piperidine-4-carboxamide
CID 1287856
N-hydroxy-4-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]butanamide
CID 57394371
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-piperidinecarboxylate
CID 1254423
1-((4-Isopropylphenyl)sulfonyl)piperidine
CID 767405
4-Methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine
CID 801435
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696
2-Methylcyclopropyl 4-{[4-(methylethyl)phenyl]sulfonyl}piperazinyl ketone
CID 17191243
N,N-dimethyl-4-[4-oxo-4-(4-phenylpiperidin-1-yl)butyl]benzenesulfonamide
CID 142727599

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde?
The IUPAC name of (3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde (CID 127053516) is (3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde.
What is the SMILES notation for (3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde?
The canonical SMILES for (3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde is CC(C)=CCC[C@H](C)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@@H]1C=O.
What is the InChIKey of (3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde?
The InChIKey is SBZMLPBAUARJSM-QKNQBKEWSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-16(2)6-5-7-18(4)21-14-22(13-12-19(21)15-23)26(24,25)20-10-8-17(3)9-11-20/h6,8-11,15,18-19,21H,5,7,12-14H2,1-4H3/t18-,19+,21+/m0/s1.
What are the key properties of (3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde?
(3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde has a molecular weight of 377.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde is sourced from PubChem (CID 127053516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).