N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

C24H34N4O2S — CID 162796111

IUPACN-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCn1nc(C2CCCCC2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H34N4O2S/c1-27-24(15-23(26-27)18-8-4-2-5-9-18)22-17-28-13-12-19(22)14-20(28)16-25-31(29,30)21-10-6-3-7-11-21/h3,6-7,10-11,15,18-20,22,25H,2,4-5,8-9,12-14,16-17H2,1H3/t19-,20+,22+/m0/s1
InChIKeyWAPXJQYBSOJVTR-TUNNFDKTSA-N
MW442.63 g/mol
LogP3.62
Rot. Bonds6

About N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 162796111) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
PubChem CID162796111
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC NameN-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCn1nc(C2CCCCC2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H34N4O2S/c1-27-24(15-23(26-27)18-8-4-2-5-9-18)22-17-28-13-12-19(22)14-20(28)16-25-31(29,30)21-10-6-3-7-11-21/h3,6-7,10-11,15,18-20,22,25H,2,4-5,8-9,12-14,16-17H2,1H3/t19-,20+,22+/m0/s1
InChIKeyWAPXJQYBSOJVTR-TUNNFDKTSA-N
XLogP3.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 74450869
1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74450937
1-benzyl-3-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40779399
N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 25388961
1-benzyl-3-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162796104
[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 74735384
1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 162955755
N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 25388969
1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
CID 74450933
N-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 162842978
1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389088
N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 25389057

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 162796111) is N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is Cn1nc(C2CCCCC2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The InChIKey is WAPXJQYBSOJVTR-TUNNFDKTSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-27-24(15-23(26-27)18-8-4-2-5-9-18)22-17-28-13-12-19(22)14-20(28)16-25-31(29,30)21-10-6-3-7-11-21/h3,6-7,10-11,15,18-20,22,25H,2,4-5,8-9,12-14,16-17H2,1H3/t19-,20+,22+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 442.63 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 162796111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).