1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine

C25H43NO2S — CID 67670447

IUPAC1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)N2CCCC(CC)C2)cc1
InChIInChI=1S/C25H43NO2S/c1-3-5-6-7-8-9-10-11-12-13-15-24-17-19-25(20-18-24)29(27,28)26-21-14-16-23(4-2)22-26/h17-20,23H,3-16,21-22H2,1-2H3
InChIKeySWOOTMQSHGDCTD-UHFFFAOYSA-N
MW421.69 g/mol
LogP6.96
Rot. Bonds14

About 1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine

1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine (PubChem CID 67670447) has the molecular formula C25H43NO2S and a molecular weight of 421.69 g/mol. Its IUPAC name is 1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine.

Molecular Properties

Compound Name1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine
PubChem CID67670447
Molecular FormulaC25H43NO2S
Molecular Weight421.69 g/mol
Exact Mass421.30
IUPAC Name1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)N2CCCC(CC)C2)cc1
InChIInChI=1S/C25H43NO2S/c1-3-5-6-7-8-9-10-11-12-13-15-24-17-19-25(20-18-24)29(27,28)26-21-14-16-23(4-2)22-26/h17-20,23H,3-16,21-22H2,1-2H3
InChIKeySWOOTMQSHGDCTD-UHFFFAOYSA-N
XLogP6.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.69
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 43584842
3-bromo-1-(4-propylphenyl)sulfonylpiperidine
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3-[4-(3-methoxypiperidin-1-yl)sulfonylphenyl]propan-1-ol
CID 102970802
1-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961417
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
2-methyl-1-(4-pentylphenyl)sulfonylpiperidine
CID 3419634
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylaniline
CID 115329743
2-[1-[4-(2-aminoethyl)phenyl]sulfonylpiperidin-3-yl]ethanol
CID 107227334
2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47304465
1-(4-ethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959888
N-methyl-1-[1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977456

Frequently Asked Questions

What is the IUPAC name of 1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine?
The IUPAC name of 1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine (CID 67670447) is 1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine.
What is the SMILES notation for 1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine?
The canonical SMILES for 1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine is CCCCCCCCCCCCc1ccc(S(=O)(=O)N2CCCC(CC)C2)cc1.
What is the InChIKey of 1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine?
The InChIKey is SWOOTMQSHGDCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO2S/c1-3-5-6-7-8-9-10-11-12-13-15-24-17-19-25(20-18-24)29(27,28)26-21-14-16-23(4-2)22-26/h17-20,23H,3-16,21-22H2,1-2H3.
What are the key properties of 1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine?
1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine has a molecular weight of 421.69 g/mol, XLogP of 6.96, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine is sourced from PubChem (CID 67670447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).