N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide

C23H36N2O5S — CID 167117529

IUPACN-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2ccccc2OCC=O)CC1
InChIInChI=1S/C23H36N2O5S/c1-17(2)31(27,28)25-21-7-5-13-24-22(21)16-30-19-11-9-18(10-12-19)20-6-3-4-8-23(20)29-15-14-26/h3-4,6,8,14,17-19,21-22,24-25H,5,7,9-13,15-16H2,1-2H3/t18?,19?,21-,22-/m0/s1
InChIKeyXNLVKRVCNRDXIA-NZUHHQEFSA-N
MW452.62 g/mol
LogP2.76
Rot. Bonds10

About N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide

N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide (PubChem CID 167117529) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide
PubChem CID167117529
Molecular FormulaC23H36N2O5S
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC NameN-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2ccccc2OCC=O)CC1
InChIInChI=1S/C23H36N2O5S/c1-17(2)31(27,28)25-21-7-5-13-24-22(21)16-30-19-11-9-18(10-12-19)20-6-3-4-8-23(20)29-15-14-26/h3-4,6,8,14,17-19,21-22,24-25H,5,7,9-13,15-16H2,1-2H3/t18?,19?,21-,22-/m0/s1
InChIKeyXNLVKRVCNRDXIA-NZUHHQEFSA-N
XLogP2.76
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxamide
CID 166100538
N-[(2R,3S)-2-[[4-(2-propan-2-yloxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 156747246
N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide
CID 167278743
N-[(2R,3S)-2-[[4-[2-[(2S)-butan-2-yl]oxyphenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 167117772
(3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide
CID 166100557
N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)-3-pyridinyl]cyclohexyl]oxymethyl]piperidin-3-yl]cyclopropanesulfonamide
CID 164553270
(2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide
CID 177003816
(2R)-2-[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoic acid
CID 156687869
N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide
CID 167117569
N-[(2R,3S)-2-[[4-(2-ethoxy-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-3-yl]cyclopropanesulfonamide
CID 167117556
N-[(2R,3S)-2-[[4-[7-(2-oxoethoxy)imidazo[1,2-a]pyrimidin-6-yl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 166146038
ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate
CID 175829005

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide (CID 167117529) is N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2ccccc2OCC=O)CC1.
What is the InChIKey of N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide?
The InChIKey is XNLVKRVCNRDXIA-NZUHHQEFSA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-17(2)31(27,28)25-21-7-5-13-24-22(21)16-30-19-11-9-18(10-12-19)20-6-3-4-8-23(20)29-15-14-26/h3-4,6,8,14,17-19,21-22,24-25H,5,7,9-13,15-16H2,1-2H3/t18?,19?,21-,22-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide?
N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide has a molecular weight of 452.62 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 167117529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).