N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C23H29FN2O4S — CID 133168291

IUPACN-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(CCCNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H29FN2O4S/c1-2-30-21-11-7-18(8-12-21)5-3-15-25-23(27)19-6-4-16-26(17-19)31(28,29)22-13-9-20(24)10-14-22/h7-14,19H,2-6,15-17H2,1H3,(H,25,27)
InChIKeyWDCMXBDCLZLCNQ-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.37
Rot. Bonds9

About N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 133168291) has the molecular formula C23H29FN2O4S and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID133168291
Molecular FormulaC23H29FN2O4S
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC NameN-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(CCCNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H29FN2O4S/c1-2-30-21-11-7-18(8-12-21)5-3-15-25-23(27)19-6-4-16-26(17-19)31(28,29)22-13-9-20(24)10-14-22/h7-14,19H,2-6,15-17H2,1H3,(H,25,27)
InChIKeyWDCMXBDCLZLCNQ-UHFFFAOYSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168231
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 100670759
N-[3-(4-fluorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168061
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 7263242
(3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100669289
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874935
1-(4-ethoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 2986012
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 100670690
N-(2-aminoethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971408
1-(4-chlorophenyl)sulfonyl-N-[3-(4-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 55920266
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 100669260

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 133168291) is N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is CCOc1ccc(CCCNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is WDCMXBDCLZLCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4S/c1-2-30-21-11-7-18(8-12-21)5-3-15-25-23(27)19-6-4-16-26(17-19)31(28,29)22-13-9-20(24)10-14-22/h7-14,19H,2-6,15-17H2,1H3,(H,25,27).
What are the key properties of N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 448.56 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 133168291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).