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

C20H28N4O3S — CID 25388930

IUPACN-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)n(C)n1
InChIInChI=1S/C20H28N4O3S/c1-23-19(11-18(22-23)16-6-4-5-7-20(16)27-2)17-13-24-9-8-14(17)10-15(24)12-21-28(3,25)26/h4-7,11,14-15,17,21H,8-10,12-13H2,1-3H3/t14-,15+,17-/m0/s1
InChIKeyFHAWSXRGCUKILQ-UXLLHSPISA-N
MW404.54 g/mol
LogP1.82
Rot. Bonds6

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

N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide (PubChem CID 25388930) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
PubChem CID25388930
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)n(C)n1
InChIInChI=1S/C20H28N4O3S/c1-23-19(11-18(22-23)16-6-4-5-7-20(16)27-2)17-13-24-9-8-14(17)10-15(24)12-21-28(3,25)26/h4-7,11,14-15,17,21H,8-10,12-13H2,1-3H3/t14-,15+,17-/m0/s1
InChIKeyFHAWSXRGCUKILQ-UXLLHSPISA-N
XLogP1.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide (CID 25388930) is N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide is COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)n(C)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The InChIKey is FHAWSXRGCUKILQ-UXLLHSPISA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-23-19(11-18(22-23)16-6-4-5-7-20(16)27-2)17-13-24-9-8-14(17)10-15(24)12-21-28(3,25)26/h4-7,11,14-15,17,21H,8-10,12-13H2,1-3H3/t14-,15+,17-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide has a molecular weight of 404.54 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 25388930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).