(3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide

C21H25FN2O4S — CID 9224222

IUPAC(3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide
SMILESCc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H25FN2O4S/c1-16-4-2-6-19(14-16)28-13-11-23-21(25)17-5-3-12-24(15-17)29(26,27)20-9-7-18(22)8-10-20/h2,4,6-10,14,17H,3,5,11-13,15H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyHMYJGIUPBSBUDP-QGZVFWFLSA-N
MW420.51 g/mol
LogP2.73
Rot. Bonds7

About (3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide

(3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide (PubChem CID 9224222) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is (3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide
PubChem CID9224222
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name(3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide
SMILESCc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H25FN2O4S/c1-16-4-2-6-19(14-16)28-13-11-23-21(25)17-5-3-12-24(15-17)29(26,27)20-9-7-18(22)8-10-20/h2,4,6-10,14,17H,3,5,11-13,15H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyHMYJGIUPBSBUDP-QGZVFWFLSA-N
XLogP2.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.73
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

(3R)-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 95056916
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 100669260
1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 24615813
1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 133168217
(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98636720
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 100670690
(3S)-N-[2-(4-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125084362
N-[2-(4-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133252137
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254219
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 100670729

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide (CID 9224222) is (3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide is Cc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide?
The InChIKey is HMYJGIUPBSBUDP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-16-4-2-6-19(14-16)28-13-11-23-21(25)17-5-3-12-24(15-17)29(26,27)20-9-7-18(22)8-10-20/h2,4,6-10,14,17H,3,5,11-13,15H2,1H3,(H,23,25)/t17-/m1/s1.
What are the key properties of (3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide?
(3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 9224222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).