N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide

C25H30N4O2S — CID 40779185

IUPACN-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
SMILESCn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H30N4O2S/c1-28-25(15-24(27-28)20-10-6-3-7-11-20)23-17-29-13-12-21(23)14-22(29)16-26-32(30,31)18-19-8-4-2-5-9-19/h2-11,15,21-23,26H,12-14,16-18H2,1H3/t21-,22+,23-/m0/s1
InChIKeyPNMAMYFSZLADQK-ZRBLBEILSA-N
MW450.61 g/mol
LogP3.38
Rot. Bonds7

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

N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide (PubChem CID 40779185) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
PubChem CID40779185
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC NameN-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
SMILESCn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H30N4O2S/c1-28-25(15-24(27-28)20-10-6-3-7-11-20)23-17-29-13-12-21(23)14-22(29)16-26-32(30,31)18-19-8-4-2-5-9-19/h2-11,15,21-23,26H,12-14,16-18H2,1H3/t21-,22+,23-/m0/s1
InChIKeyPNMAMYFSZLADQK-ZRBLBEILSA-N
XLogP3.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide (CID 40779185) is N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide is Cn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide?
The InChIKey is PNMAMYFSZLADQK-ZRBLBEILSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-28-25(15-24(27-28)20-10-6-3-7-11-20)23-17-29-13-12-21(23)14-22(29)16-26-32(30,31)18-19-8-4-2-5-9-19/h2-11,15,21-23,26H,12-14,16-18H2,1H3/t21-,22+,23-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide?
N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide has a molecular weight of 450.61 g/mol, XLogP of 3.38, 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-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 40779185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).