(3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine

C16H25ClN2O2S — CID 97026773

IUPAC(3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine
SMILESCC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1N[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C16H25ClN2O2S/c1-4-13-11-19(22(3,20)21)9-8-16(13)18-12(2)14-6-5-7-15(17)10-14/h5-7,10,12-13,16,18H,4,8-9,11H2,1-3H3/t12-,13+,16-/m0/s1
InChIKeyWYSHYRMRRNAJHW-ZENOOKHLSA-N
MW344.91 g/mol
LogP3.05
Rot. Bonds5

About (3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine

(3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine (PubChem CID 97026773) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is (3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine
PubChem CID97026773
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Name(3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine
SMILESCC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1N[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C16H25ClN2O2S/c1-4-13-11-19(22(3,20)21)9-8-16(13)18-12(2)14-6-5-7-15(17)10-14/h5-7,10,12-13,16,18H,4,8-9,11H2,1-3H3/t12-,13+,16-/m0/s1
InChIKeyWYSHYRMRRNAJHW-ZENOOKHLSA-N
XLogP3.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine 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

(3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 124859555
(3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 98785267
N-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-methylcyclopentan-1-amine
CID 64921325
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methylsulfonylcyclopentan-1-amine
CID 81365892
1-(3-chlorophenyl)-N-methyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609321
3-[3-chloro-2-(3-chlorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620403
(4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine
CID 169045175
2-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-amine
CID 79619905
1-[(3R,4R)-3-ethyl-4-[[(1S)-1-naphthalen-2-ylethyl]amino]piperidin-1-yl]ethanone
CID 97097185
N-[1-(3-chlorophenyl)ethyl]-2-methylcyclopentan-1-amine
CID 63277317
2-[1-(3-chlorophenyl)ethylamino]cyclopentan-1-ol
CID 60713491
trans-(1S,2S)-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexan-1-ol
CID 93419082

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of (3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine (CID 97026773) is (3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for (3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for (3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine is CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1N[C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of (3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine?
The InChIKey is WYSHYRMRRNAJHW-ZENOOKHLSA-N. The full InChI is InChI=1S/C16H25ClN2O2S/c1-4-13-11-19(22(3,20)21)9-8-16(13)18-12(2)14-6-5-7-15(17)10-14/h5-7,10,12-13,16,18H,4,8-9,11H2,1-3H3/t12-,13+,16-/m0/s1.
What are the key properties of (3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine?
(3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine has a molecular weight of 344.91 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 97026773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).