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

C22H34N2O4S — CID 130310241

IUPACN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide
SMILESCCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H34N2O4S/c1-3-22(25)24-15-7-10-20(23-29(2,26)27)21(24)16-28-19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,18-21,23H,3,7,10-16H2,1-2H3/t18?,19?,20-,21-/m0/s1
InChIKeyUOTZWGSJNUWUJV-JSRAGOMMSA-N
MW422.59 g/mol
LogP3.05
Rot. Bonds7

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

N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide (PubChem CID 130310241) has the molecular formula C22H34N2O4S and a molecular weight of 422.59 g/mol. Its IUPAC name is N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide
PubChem CID130310241
Molecular FormulaC22H34N2O4S
Molecular Weight422.59 g/mol
Exact Mass422.22
IUPAC NameN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide
SMILESCCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H34N2O4S/c1-3-22(25)24-15-7-10-20(23-29(2,26)27)21(24)16-28-19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,18-21,23H,3,7,10-16H2,1-2H3/t18?,19?,20-,21-/m0/s1
InChIKeyUOTZWGSJNUWUJV-JSRAGOMMSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide (CID 130310241) is N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide is CCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide?
The InChIKey is UOTZWGSJNUWUJV-JSRAGOMMSA-N. The full InChI is InChI=1S/C22H34N2O4S/c1-3-22(25)24-15-7-10-20(23-29(2,26)27)21(24)16-28-19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,18-21,23H,3,7,10-16H2,1-2H3/t18?,19?,20-,21-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide has a molecular weight of 422.59 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-propanoylpiperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).