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

C26H31N5O3S — CID 40779183

IUPACN-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-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(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C26H31N5O3S/c1-18(32)28-21-8-10-23(11-9-21)35(33,34)27-16-22-14-20-12-13-31(22)17-24(20)26-15-25(29-30(26)2)19-6-4-3-5-7-19/h3-11,15,20,22,24,27H,12-14,16-17H2,1-2H3,(H,28,32)/t20-,22+,24-/m0/s1
InChIKeyIFASSEFLJOJKMS-FJIJXJHWSA-N
MW493.63 g/mol
LogP3.20
Rot. Bonds7

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

N-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide (PubChem CID 40779183) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
PubChem CID40779183
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-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(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C26H31N5O3S/c1-18(32)28-21-8-10-23(11-9-21)35(33,34)27-16-22-14-20-12-13-31(22)17-24(20)26-15-25(29-30(26)2)19-6-4-3-5-7-19/h3-11,15,20,22,24,27H,12-14,16-17H2,1-2H3,(H,28,32)/t20-,22+,24-/m0/s1
InChIKeyIFASSEFLJOJKMS-FJIJXJHWSA-N
XLogP3.20
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide (CID 40779183) is N-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-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-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-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(-c3ccccc3)nn2C)cc1.
What is the InChIKey of N-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The InChIKey is IFASSEFLJOJKMS-FJIJXJHWSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-18(32)28-21-8-10-23(11-9-21)35(33,34)27-16-22-14-20-12-13-31(22)17-24(20)26-15-25(29-30(26)2)19-6-4-3-5-7-19/h3-11,15,20,22,24,27H,12-14,16-17H2,1-2H3,(H,28,32)/t20-,22+,24-/m0/s1.
What are the key properties of N-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
N-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide has a molecular weight of 493.63 g/mol, XLogP of 3.20, 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-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 40779183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).