N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide

C15H22ClFN2O2S — CID 100838899

IUPACN-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESC[C@@H](c1ccc(F)c(Cl)c1)N1CCC[C@@H](CNS(C)(=O)=O)C1
InChIInChI=1S/C15H22ClFN2O2S/c1-11(13-5-6-15(17)14(16)8-13)19-7-3-4-12(10-19)9-18-22(2,20)21/h5-6,8,11-12,18H,3-4,7,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyLDXMMBASMATEBL-RYUDHWBXSA-N
MW348.87 g/mol
LogP2.80
Rot. Bonds5

About N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide

N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 100838899) has the molecular formula C15H22ClFN2O2S and a molecular weight of 348.87 g/mol. Its IUPAC name is N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID100838899
Molecular FormulaC15H22ClFN2O2S
Molecular Weight348.87 g/mol
Exact Mass348.11
IUPAC NameN-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESC[C@@H](c1ccc(F)c(Cl)c1)N1CCC[C@@H](CNS(C)(=O)=O)C1
InChIInChI=1S/C15H22ClFN2O2S/c1-11(13-5-6-15(17)14(16)8-13)19-7-3-4-12(10-19)9-18-22(2,20)21/h5-6,8,11-12,18H,3-4,7,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyLDXMMBASMATEBL-RYUDHWBXSA-N
XLogP2.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[(3R)-1-[(1R)-1-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100838903
N-[[(3R)-1-[(1R)-1-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100838908
[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915680
1-[1-[1-(3-chloro-4-fluorophenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63263345
2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728172
N-[[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]propan-2-amine
CID 63240956
(3S)-1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(sulfamoylamino)methyl]piperidine
CID 95339246
N-methyl-1-[1-[1-(4-propan-2-ylphenyl)ethyl]piperidin-3-yl]methanamine
CID 61204878
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-pyrrolidin-2-ylpiperidine
CID 60979360
1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612155
2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole
CID 55989238
N-[[1-[1-(2,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]propan-2-amine
CID 63240771

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide (CID 100838899) is N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide is C[C@@H](c1ccc(F)c(Cl)c1)N1CCC[C@@H](CNS(C)(=O)=O)C1.
What is the InChIKey of N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is LDXMMBASMATEBL-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22ClFN2O2S/c1-11(13-5-6-15(17)14(16)8-13)19-7-3-4-12(10-19)9-18-22(2,20)21/h5-6,8,11-12,18H,3-4,7,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide?
N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 348.87 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 100838899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).