N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide

C20H30N2O6S — CID 156747275

IUPACN-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN[C@H]1COC1CCC(O)(c2ccccc2OCC=O)CC1
InChIInChI=1S/C20H30N2O6S/c1-29(25,26)22-17-8-11-21-18(17)14-28-15-6-9-20(24,10-7-15)16-4-2-3-5-19(16)27-13-12-23/h2-5,12,15,17-18,21-22,24H,6-11,13-14H2,1H3/t15?,17-,18-,20?/m0/s1
InChIKeyBAZNONBJLBDXFS-WFUSOUOQSA-N
MW426.54 g/mol
LogP0.69
Rot. Bonds9

About N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide

N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 156747275) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID156747275
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC NameN-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN[C@H]1COC1CCC(O)(c2ccccc2OCC=O)CC1
InChIInChI=1S/C20H30N2O6S/c1-29(25,26)22-17-8-11-21-18(17)14-28-15-6-9-20(24,10-7-15)16-4-2-3-5-19(16)27-13-12-23/h2-5,12,15,17-18,21-22,24H,6-11,13-14H2,1H3/t15?,17-,18-,20?/m0/s1
InChIKeyBAZNONBJLBDXFS-WFUSOUOQSA-N
XLogP0.69
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide (CID 156747275) is N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN[C@H]1COC1CCC(O)(c2ccccc2OCC=O)CC1.
What is the InChIKey of N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is BAZNONBJLBDXFS-WFUSOUOQSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-29(25,26)22-17-8-11-21-18(17)14-28-15-6-9-20(24,10-7-15)16-4-2-3-5-19(16)27-13-12-23/h2-5,12,15,17-18,21-22,24H,6-11,13-14H2,1H3/t15?,17-,18-,20?/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[4-hydroxy-4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 156747275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).