2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide

C16H23ClN2O2S — CID 11439307

IUPAC2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide
SMILESCNC(=O)CS(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O2S/c1-18-16(20)11-22(21)10-13-9-19(2)8-7-15(13)12-3-5-14(17)6-4-12/h3-6,13,15H,7-11H2,1-2H3,(H,18,20)/t13-,15-,22?/m1/s1
InChIKeyNUWWATJCPPEDJK-DJCLOVHTSA-N
MW342.89 g/mol
LogP1.87
Rot. Bonds5

About 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide

2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide (PubChem CID 11439307) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide
PubChem CID11439307
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC Name2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide
SMILESCNC(=O)CS(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O2S/c1-18-16(20)11-22(21)10-13-9-19(2)8-7-15(13)12-3-5-14(17)6-4-12/h3-6,13,15H,7-11H2,1-2H3,(H,18,20)/t13-,15-,22?/m1/s1
InChIKeyNUWWATJCPPEDJK-DJCLOVHTSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-hydroxyacetamide
CID 11382361
2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide
CID 11301852
[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate
CID 22649568
2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]-N,N-dimethylacetamide
CID 11471946
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
CID 10824789
2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]ethanol
CID 11594586
[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl] methyl carbonate
CID 68807567
5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10076847
3-[(4-chlorophenoxy)methyl]-1-methyl-4-phenylpiperidine
CID 23196644
(4R)-4-(4-chlorophenyl)-1-methyl-3-propan-2-ylpiperidine
CID 70966986
[(3R,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 124675472
2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol
CID 12991656

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide?
The IUPAC name of 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide (CID 11439307) is 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide.
What is the SMILES notation for 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide?
The canonical SMILES for 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide is CNC(=O)CS(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide?
The InChIKey is NUWWATJCPPEDJK-DJCLOVHTSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-18-16(20)11-22(21)10-13-9-19(2)8-7-15(13)12-3-5-14(17)6-4-12/h3-6,13,15H,7-11H2,1-2H3,(H,18,20)/t13-,15-,22?/m1/s1.
What are the key properties of 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide?
2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide has a molecular weight of 342.89 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-methylacetamide is sourced from PubChem (CID 11439307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).