N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide

C21H32N2O4S — CID 130310087

IUPACN-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H32N2O4S/c1-16(24)23-14-6-9-20(22-28(2,25)26)21(23)15-27-19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-5,7-8,18-22H,6,9-15H2,1-2H3/t18?,19?,20-,21-/m0/s1
InChIKeyJYJTZUGIUWJJIK-JSRAGOMMSA-N
MW408.56 g/mol
LogP2.66
Rot. Bonds6

About N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310087) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310087
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC NameN-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H32N2O4S/c1-16(24)23-14-6-9-20(22-28(2,25)26)21(23)15-27-19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-5,7-8,18-22H,6,9-15H2,1-2H3/t18?,19?,20-,21-/m0/s1
InChIKeyJYJTZUGIUWJJIK-JSRAGOMMSA-N
XLogP2.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide with MolForge

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Related Compounds

Tak-925
CID 130310079
US10287305, Example 30
CID 130310098
US11098029, Example 24
CID 154622501
US11098029, Example 18
CID 155054606
N-[cis-2-[(cis-4-phenylcyclohexoxy)methyl]-3-piperidyl]methanesulfonamide
CID 130310078
US10287305, Example 182
CID 130310241
US10287305, Example 303
CID 130310345
Orexin 2 Receptor Agonist 2
CID 130310089
US10287305, Example 117
CID 130310188
US10287305, Example 213
CID 130310268
US10287305, Example 242
CID 130310297
US10287305, Example 258
CID 130310310

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310087) is N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide is CC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is JYJTZUGIUWJJIK-JSRAGOMMSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-16(24)23-14-6-9-20(22-28(2,25)26)21(23)15-27-19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-5,7-8,18-22H,6,9-15H2,1-2H3/t18?,19?,20-,21-/m0/s1.
What are the key properties of N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 408.56 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-acetyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).