N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide

C21H36N4O2S — CID 74450869

IUPACN-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC1CC2CCN1CC2c1cc(C2CCCCC2)nn1C
InChIInChI=1S/C21H36N4O2S/c1-3-11-28(26,27)22-14-18-12-17-9-10-25(18)15-19(17)21-13-20(23-24(21)2)16-7-5-4-6-8-16/h13,16-19,22H,3-12,14-15H2,1-2H3
InChIKeyPVCIRIWOJQDCHH-UHFFFAOYSA-N
MW408.61 g/mol
LogP2.97
Rot. Bonds7

About N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide

N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide (PubChem CID 74450869) has the molecular formula C21H36N4O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
PubChem CID74450869
Molecular FormulaC21H36N4O2S
Molecular Weight408.61 g/mol
Exact Mass408.26
IUPAC NameN-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC1CC2CCN1CC2c1cc(C2CCCCC2)nn1C
InChIInChI=1S/C21H36N4O2S/c1-3-11-28(26,27)22-14-18-12-17-9-10-25(18)15-19(17)21-13-20(23-24(21)2)16-7-5-4-6-8-16/h13,16-19,22H,3-12,14-15H2,1-2H3
InChIKeyPVCIRIWOJQDCHH-UHFFFAOYSA-N
XLogP2.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 30734266
N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
CID 40779189
N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 40779401
N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 25389075
N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
CID 40779185
N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 25388981
N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 25388989
1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
CID 25388994
1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25388996
N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 40779181
N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
CID 40779397
N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 40779427

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide (CID 74450869) is N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCC1CC2CCN1CC2c1cc(C2CCCCC2)nn1C.
What is the InChIKey of N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
The InChIKey is PVCIRIWOJQDCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S/c1-3-11-28(26,27)22-14-18-12-17-9-10-25(18)15-19(17)21-13-20(23-24(21)2)16-7-5-4-6-8-16/h13,16-19,22H,3-12,14-15H2,1-2H3.
What are the key properties of N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide has a molecular weight of 408.61 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 74450869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).