1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

C22H27FN2O4S — CID 53011247

IUPAC1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H27FN2O4S/c1-3-29-19-9-11-20(12-10-19)30(27,28)25-14-4-13-22(2,16-25)21(26)24-15-17-5-7-18(23)8-6-17/h5-12H,3-4,13-16H2,1-2H3,(H,24,26)
InChIKeyJQNFIMHMLLMCSF-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.33
Rot. Bonds7

About 1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 53011247) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID53011247
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H27FN2O4S/c1-3-29-19-9-11-20(12-10-19)30(27,28)25-14-4-13-22(2,16-25)21(26)24-15-17-5-7-18(23)8-6-17/h5-12H,3-4,13-16H2,1-2H3,(H,24,26)
InChIKeyJQNFIMHMLLMCSF-UHFFFAOYSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071390
(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088314
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088296
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071366
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
CID 93071370
1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999342
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168231
1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117428
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071376
(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 53011247) is 1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is JQNFIMHMLLMCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-3-29-19-9-11-20(12-10-19)30(27,28)25-14-4-13-22(2,16-25)21(26)24-15-17-5-7-18(23)8-6-17/h5-12H,3-4,13-16H2,1-2H3,(H,24,26).
What are the key properties of 1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 53011247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).