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

C23H34N4O4S — CID 40779537

IUPACN-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(OC)c(OC)c2)nn1C
InChIInChI=1S/C23H34N4O4S/c1-5-10-32(28,29)24-14-18-11-16-8-9-27(18)15-19(16)21-13-20(25-26(21)2)17-6-7-22(30-3)23(12-17)31-4/h6-7,12-13,16,18-19,24H,5,8-11,14-15H2,1-4H3/t16-,18+,19-/m0/s1
InChIKeyAWLFNZYGZVFONG-UHOSZYNNSA-N
MW462.62 g/mol
LogP2.61
Rot. Bonds9

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

N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide (PubChem CID 40779537) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
PubChem CID40779537
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC NameN-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(OC)c(OC)c2)nn1C
InChIInChI=1S/C23H34N4O4S/c1-5-10-32(28,29)24-14-18-11-16-8-9-27(18)15-19(16)21-13-20(25-26(21)2)17-6-7-22(30-3)23(12-17)31-4/h6-7,12-13,16,18-19,24H,5,8-11,14-15H2,1-4H3/t16-,18+,19-/m0/s1
InChIKeyAWLFNZYGZVFONG-UHOSZYNNSA-N
XLogP2.61
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-({(2R,4S,5R)-5-[3-(3,4-Dimethoxyphenyl)-1-methyl-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-2,2-dimethylpropanamide
CID 40779513
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
CID 40779527
4-chloro-N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 40779539
N-[[(2R,4S,5R)-5-[5-(3,4-dimethoxyphenyl)-2-methylpyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide
CID 40779505
N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 25388926
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
CID 40779547
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 40779551
1-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 40779579
[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360422
2,5-dimethoxy-N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 25388855
N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
CID 25388930
[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 25389536

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide (CID 40779537) is N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(OC)c(OC)c2)nn1C.
What is the InChIKey of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
The InChIKey is AWLFNZYGZVFONG-UHOSZYNNSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-5-10-32(28,29)24-14-18-11-16-8-9-27(18)15-19(16)21-13-20(25-26(21)2)17-6-7-22(30-3)23(12-17)31-4/h6-7,12-13,16,18-19,24H,5,8-11,14-15H2,1-4H3/t16-,18+,19-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide has a molecular weight of 462.62 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 40779537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).