N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide

C25H35N5O3S — CID 40779429

IUPACN-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nn2C)cc1
InChIInChI=1S/C25H35N5O3S/c1-17(31)27-20-7-9-22(10-8-20)34(32,33)26-15-21-13-19-11-12-30(21)16-23(19)25-14-24(28-29(25)2)18-5-3-4-6-18/h7-10,14,18-19,21,23,26H,3-6,11-13,15-16H2,1-2H3,(H,27,31)/t19-,21+,23-/m0/s1
InChIKeyPKHYLTZHDCVQNG-WPYKKVEZSA-N
MW485.65 g/mol
LogP3.19
Rot. Bonds7

About N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide

N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide (PubChem CID 40779429) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
PubChem CID40779429
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC NameN-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nn2C)cc1
InChIInChI=1S/C25H35N5O3S/c1-17(31)27-20-7-9-22(10-8-20)34(32,33)26-15-21-13-19-11-12-30(21)16-23(19)25-14-24(28-29(25)2)18-5-3-4-6-18/h7-10,14,18-19,21,23,26H,3-6,11-13,15-16H2,1-2H3,(H,27,31)/t19-,21+,23-/m0/s1
InChIKeyPKHYLTZHDCVQNG-WPYKKVEZSA-N
XLogP3.19
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide (CID 40779429) is N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nn2C)cc1.
What is the InChIKey of N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The InChIKey is PKHYLTZHDCVQNG-WPYKKVEZSA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-17(31)27-20-7-9-22(10-8-20)34(32,33)26-15-21-13-19-11-12-30(21)16-23(19)25-14-24(28-29(25)2)18-5-3-4-6-18/h7-10,14,18-19,21,23,26H,3-6,11-13,15-16H2,1-2H3,(H,27,31)/t19-,21+,23-/m0/s1.
What are the key properties of N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide has a molecular weight of 485.65 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 40779429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).