N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

C21H34N2O3S — CID 130310356

IUPACN-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCCc1ccccc1C1CCC(OC[C@@H]2NCCC[C@@H]2NS(C)(=O)=O)CC1
InChIInChI=1S/C21H34N2O3S/c1-3-16-7-4-5-8-19(16)17-10-12-18(13-11-17)26-15-21-20(9-6-14-22-21)23-27(2,24)25/h4-5,7-8,17-18,20-23H,3,6,9-15H2,1-2H3/t17?,18?,20-,21-/m0/s1
InChIKeyJVHFPOYMKAKDAT-RQWVFBBXSA-N
MW394.58 g/mol
LogP2.96
Rot. Bonds7

About N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310356) has the molecular formula C21H34N2O3S and a molecular weight of 394.58 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310356
Molecular FormulaC21H34N2O3S
Molecular Weight394.58 g/mol
Exact Mass394.23
IUPAC NameN-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCCc1ccccc1C1CCC(OC[C@@H]2NCCC[C@@H]2NS(C)(=O)=O)CC1
InChIInChI=1S/C21H34N2O3S/c1-3-16-7-4-5-8-19(16)17-10-12-18(13-11-17)26-15-21-20(9-6-14-22-21)23-27(2,24)25/h4-5,7-8,17-18,20-23H,3,6,9-15H2,1-2H3/t17?,18?,20-,21-/m0/s1
InChIKeyJVHFPOYMKAKDAT-RQWVFBBXSA-N
XLogP2.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310356) is N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is CCc1ccccc1C1CCC(OC[C@@H]2NCCC[C@@H]2NS(C)(=O)=O)CC1.
What is the InChIKey of N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is JVHFPOYMKAKDAT-RQWVFBBXSA-N. The full InChI is InChI=1S/C21H34N2O3S/c1-3-16-7-4-5-8-19(16)17-10-12-18(13-11-17)26-15-21-20(9-6-14-22-21)23-27(2,24)25/h4-5,7-8,17-18,20-23H,3,6,9-15H2,1-2H3/t17?,18?,20-,21-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 394.58 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).