N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine

C20H23Cl2FN2OS — CID 95783738

IUPACN-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine
SMILESCN(CC[S@](=O)c1cc(Cl)ccc1Cl)C1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23Cl2FN2OS/c1-24(12-13-27(26)20-14-15(21)2-7-19(20)22)17-8-10-25(11-9-17)18-5-3-16(23)4-6-18/h2-7,14,17H,8-13H2,1H3/t27-/m0/s1
InChIKeyNNENWIDOPVCUAQ-MHZLTWQESA-N
MW429.39 g/mol
LogP4.84
Rot. Bonds6

About N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine

N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine (PubChem CID 95783738) has the molecular formula C20H23Cl2FN2OS and a molecular weight of 429.39 g/mol. Its IUPAC name is N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine
PubChem CID95783738
Molecular FormulaC20H23Cl2FN2OS
Molecular Weight429.39 g/mol
Exact Mass428.09
IUPAC NameN-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine
SMILESCN(CC[S@](=O)c1cc(Cl)ccc1Cl)C1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23Cl2FN2OS/c1-24(12-13-27(26)20-14-15(21)2-7-19(20)22)17-8-10-25(11-9-17)18-5-3-16(23)4-6-18/h2-7,14,17H,8-13H2,1H3/t27-/m0/s1
InChIKeyNNENWIDOPVCUAQ-MHZLTWQESA-N
XLogP4.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylbenzamide
CID 86887457
1-[1-[2-(2,5-dichlorophenyl)sulfinylethyl]pyrrolidin-3-yl]ethanol
CID 110019804
2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 95629757
[1-[2-(2,5-dichlorophenyl)sulfinylethyl]piperidin-3-yl]methanol
CID 111442460
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-1-one
CID 110839307
[(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 146107728
4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzaldehyde
CID 19784373
N-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 7949022
3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid
CID 110161343
2-(2-chloro-4-fluorophenoxy)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylpropanamide
CID 86944611
1-(2,4-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 2280565
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide
CID 64691689

Frequently Asked Questions

What is the IUPAC name of N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine?
The IUPAC name of N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine (CID 95783738) is N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine.
What is the SMILES notation for N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine?
The canonical SMILES for N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine is CN(CC[S@](=O)c1cc(Cl)ccc1Cl)C1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine?
The InChIKey is NNENWIDOPVCUAQ-MHZLTWQESA-N. The full InChI is InChI=1S/C20H23Cl2FN2OS/c1-24(12-13-27(26)20-14-15(21)2-7-19(20)22)17-8-10-25(11-9-17)18-5-3-16(23)4-6-18/h2-7,14,17H,8-13H2,1H3/t27-/m0/s1.
What are the key properties of N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine?
N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine has a molecular weight of 429.39 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1-(4-fluorophenyl)-N-methylpiperidin-4-amine is sourced from PubChem (CID 95783738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).