2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

C22H27FN2O3S — CID 40780267

IUPAC2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC[C@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H27FN2O3S/c1-2-18-16-25(29(27,28)21-6-4-3-5-7-21)13-12-19(18)14-22(26)24-15-17-8-10-20(23)11-9-17/h3-11,18-19H,2,12-16H2,1H3,(H,24,26)/t18-,19-/m0/s1
InChIKeyBLFNSRNKQFZKGT-OALUTQOASA-N
MW418.53 g/mol
LogP3.57
Rot. Bonds7

About 2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 40780267) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID40780267
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC[C@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H27FN2O3S/c1-2-18-16-25(29(27,28)21-6-4-3-5-7-21)13-12-19(18)14-22(26)24-15-17-8-10-20(23)11-9-17/h3-11,18-19H,2,12-16H2,1H3,(H,24,26)/t18-,19-/m0/s1
InChIKeyBLFNSRNKQFZKGT-OALUTQOASA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-propylacetamide
CID 11912071
2-[1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-(2-hydroxyethyl)acetamide
CID 73138946
2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 162808406
2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-N-benzylacetamide
CID 91907615
(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41062304
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 163062847
2-[(3R,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 11912039
2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 11912525
2-(4-amino-3-ethylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 81451256
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 46294839
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetamide
CID 11941275
2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 11912308

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 40780267) is 2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC[C@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]1CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is BLFNSRNKQFZKGT-OALUTQOASA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-2-18-16-25(29(27,28)21-6-4-3-5-7-21)13-12-19(18)14-22(26)24-15-17-8-10-20(23)11-9-17/h3-11,18-19H,2,12-16H2,1H3,(H,24,26)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 418.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 40780267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).