(3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C23H29FN2O4S — CID 100669289

IUPAC(3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccccc1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H29FN2O4S/c1-2-30-22-10-4-3-7-18(22)8-5-15-25-23(27)19-9-6-16-26(17-19)31(28,29)21-13-11-20(24)12-14-21/h3-4,7,10-14,19H,2,5-6,8-9,15-17H2,1H3,(H,25,27)/t19-/m1/s1
InChIKeyWAWZMQYRPRDIKP-LJQANCHMSA-N
MW448.56 g/mol
LogP3.37
Rot. Bonds9

About (3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100669289) has the molecular formula C23H29FN2O4S and a molecular weight of 448.56 g/mol. Its IUPAC name is (3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100669289
Molecular FormulaC23H29FN2O4S
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Name(3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccccc1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H29FN2O4S/c1-2-30-22-10-4-3-7-18(22)8-5-15-25-23(27)19-9-6-16-26(17-19)31(28,29)21-13-11-20(24)12-14-21/h3-4,7,10-14,19H,2,5-6,8-9,15-17H2,1H3,(H,25,27)/t19-/m1/s1
InChIKeyWAWZMQYRPRDIKP-LJQANCHMSA-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

(3R)-1-(benzenesulfonyl)-N-[3-(2-ethoxyphenyl)propyl]piperidine-3-carboxamide
CID 100659406
1-(4-chlorophenyl)sulfonyl-N-[3-(2-propoxyphenyl)propyl]piperidine-3-carboxamide
CID 133189542
N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168291
N-[3-(2-ethoxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100648316
(3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019320
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 100652424
N-[3-(4-fluorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168061
(3R)-N-[3-(2-chlorophenyl)propyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100675499
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 100669260
1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 133168217
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 100670690
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(furan-2-yl)propyl]piperidine-3-carboxamide
CID 100671897

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 100669289) is (3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is CCOc1ccccc1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is WAWZMQYRPRDIKP-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29FN2O4S/c1-2-30-22-10-4-3-7-18(22)8-5-15-25-23(27)19-9-6-16-26(17-19)31(28,29)21-13-11-20(24)12-14-21/h3-4,7,10-14,19H,2,5-6,8-9,15-17H2,1H3,(H,25,27)/t19-/m1/s1.
What are the key properties of (3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[3-(2-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 (3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100669289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).