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

C21H29FN4O2S — CID 40779401

IUPACN-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-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(F)cc2)nn1C
InChIInChI=1S/C21H29FN4O2S/c1-3-10-29(27,28)23-13-18-11-16-8-9-26(18)14-19(16)21-12-20(24-25(21)2)15-4-6-17(22)7-5-15/h4-7,12,16,18-19,23H,3,8-11,13-14H2,1-2H3/t16-,18+,19-/m0/s1
InChIKeyNPMXBFJLDRLHJE-UHOSZYNNSA-N
MW420.55 g/mol
LogP2.73
Rot. Bonds7

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

N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide (PubChem CID 40779401) has the molecular formula C21H29FN4O2S and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
PubChem CID40779401
Molecular FormulaC21H29FN4O2S
Molecular Weight420.55 g/mol
Exact Mass420.20
IUPAC NameN-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-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(F)cc2)nn1C
InChIInChI=1S/C21H29FN4O2S/c1-3-10-29(27,28)23-13-18-11-16-8-9-26(18)14-19(16)21-12-20(24-25(21)2)15-4-6-17(22)7-5-15/h4-7,12,16,18-19,23H,3,8-11,13-14H2,1-2H3/t16-,18+,19-/m0/s1
InChIKeyNPMXBFJLDRLHJE-UHOSZYNNSA-N
XLogP2.73
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide (CID 40779401) is N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(F)cc2)nn1C.
What is the InChIKey of N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
The InChIKey is NPMXBFJLDRLHJE-UHOSZYNNSA-N. The full InChI is InChI=1S/C21H29FN4O2S/c1-3-10-29(27,28)23-13-18-11-16-8-9-26(18)14-19(16)21-12-20(24-25(21)2)15-4-6-17(22)7-5-15/h4-7,12,16,18-19,23H,3,8-11,13-14H2,1-2H3/t16-,18+,19-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide has a molecular weight of 420.55 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 40779401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).