(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide

C22H27FN2O3S — CID 100669260

IUPAC(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
SMILESCc1cccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H27FN2O3S/c1-17-5-2-6-18(15-17)7-3-13-24-22(26)19-8-4-14-25(16-19)29(27,28)21-11-9-20(23)10-12-21/h2,5-6,9-12,15,19H,3-4,7-8,13-14,16H2,1H3,(H,24,26)/t19-/m1/s1
InChIKeyBEKZCTVKLCADHU-LJQANCHMSA-N
MW418.53 g/mol
LogP3.28
Rot. Bonds7

About (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide

(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide (PubChem CID 100669260) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
PubChem CID100669260
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
SMILESCc1cccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H27FN2O3S/c1-17-5-2-6-18(15-17)7-3-13-24-22(26)19-8-4-14-25(16-19)29(27,28)21-11-9-20(23)10-12-21/h2,5-6,9-12,15,19H,3-4,7-8,13-14,16H2,1H3,(H,24,26)/t19-/m1/s1
InChIKeyBEKZCTVKLCADHU-LJQANCHMSA-N
XLogP3.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 133168217
N-[3-(4-fluorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168061
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 100670690
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 100670729
(3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 9224222
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168291
1-(benzenesulfonyl)-N-[3-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 133167768
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 100670759
N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 86973039
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(furan-2-yl)propyl]piperidine-3-carboxamide
CID 100671897
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide (CID 100669260) is (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide is Cc1cccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide?
The InChIKey is BEKZCTVKLCADHU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-17-5-2-6-18(15-17)7-3-13-24-22(26)19-8-4-14-25(16-19)29(27,28)21-11-9-20(23)10-12-21/h2,5-6,9-12,15,19H,3-4,7-8,13-14,16H2,1H3,(H,24,26)/t19-/m1/s1.
What are the key properties of (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide?
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 100669260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).