N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide

C23H34N4O3S — CID 176822211

IUPACN-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
SMILESCn1cnc(N2CC[C@@H](NS(C)(=O)=O)[C@@H](OCC3CCC(c4ccccc4)CC3)C2)c1
InChIInChI=1S/C23H34N4O3S/c1-26-15-23(24-17-26)27-13-12-21(25-31(2,28)29)22(14-27)30-16-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-7,15,17-18,20-22,25H,8-14,16H2,1-2H3/t18?,20?,21-,22+/m1/s1
InChIKeyHEOUJJZDDMIZTK-HRAFCDAUSA-N
MW446.62 g/mol
LogP2.91
Rot. Bonds7

About N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide

N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide (PubChem CID 176822211) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
PubChem CID176822211
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
SMILESCn1cnc(N2CC[C@@H](NS(C)(=O)=O)[C@@H](OCC3CCC(c4ccccc4)CC3)C2)c1
InChIInChI=1S/C23H34N4O3S/c1-26-15-23(24-17-26)27-13-12-21(25-31(2,28)29)22(14-27)30-16-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-7,15,17-18,20-22,25H,8-14,16H2,1-2H3/t18?,20?,21-,22+/m1/s1
InChIKeyHEOUJJZDDMIZTK-HRAFCDAUSA-N
XLogP2.91
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4S)-3-[[4-(3-methylbenzimidazol-5-yl)cyclohexyl]methoxy]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 170638740
N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
CID 170638795
N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
CID 176822202
N-[(3S,4R)-1-(1-fluorocyclobutanecarbonyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
CID 176822176
N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide
CID 167125884
N-[(3R)-1-(4-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide
CID 167125912
N-[(3R)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 167125922
N-[(2R,3S)-1-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 154681368
3-[(3R,4S)-4-(diethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidin-1-yl]pyridazine
CID 176822177
N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
CID 176822178
N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 166587250
3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide
CID 176822217

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide (CID 176822211) is N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide is Cn1cnc(N2CC[C@@H](NS(C)(=O)=O)[C@@H](OCC3CCC(c4ccccc4)CC3)C2)c1.
What is the InChIKey of N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide?
The InChIKey is HEOUJJZDDMIZTK-HRAFCDAUSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-26-15-23(24-17-26)27-13-12-21(25-31(2,28)29)22(14-27)30-16-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-7,15,17-18,20-22,25H,8-14,16H2,1-2H3/t18?,20?,21-,22+/m1/s1.
What are the key properties of N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide?
N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide has a molecular weight of 446.62 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 176822211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).