N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide

C20H24F3N3O3S — CID 146747386

IUPACN-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide
SMILESCC(C)S(=O)(=O)Nc1cc(C(F)(F)F)ccc1C(=O)NC12CCC(C#N)(CC1)CC2
InChIInChI=1S/C20H24F3N3O3S/c1-13(2)30(28,29)26-16-11-14(20(21,22)23)3-4-15(16)17(27)25-19-8-5-18(12-24,6-9-19)7-10-19/h3-4,11,13,26H,5-10H2,1-2H3,(H,25,27)
InChIKeyRMGPSCKCCPISOE-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.20
Rot. Bonds5

About N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide

N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide (PubChem CID 146747386) has the molecular formula C20H24F3N3O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide
PubChem CID146747386
Molecular FormulaC20H24F3N3O3S
Molecular Weight443.49 g/mol
Exact Mass443.15
IUPAC NameN-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide
SMILESCC(C)S(=O)(=O)Nc1cc(C(F)(F)F)ccc1C(=O)NC12CCC(C#N)(CC1)CC2
InChIInChI=1S/C20H24F3N3O3S/c1-13(2)30(28,29)26-16-11-14(20(21,22)23)3-4-15(16)17(27)25-19-8-5-18(12-24,6-9-19)7-10-19/h3-4,11,13,26H,5-10H2,1-2H3,(H,25,27)
InChIKeyRMGPSCKCCPISOE-UHFFFAOYSA-N
XLogP4.20
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyano-1-bicyclo[2.2.1]heptanyl)-2-(methanesulfonamido)-5-(trifluoromethyl)benzamide
CID 150330074
N-(1-bicyclo[1.1.1]pentanyl)-2-[(1-methylcyclopropyl)sulfonylamino]-4-(trifluoromethyl)benzamide
CID 153282084
N-[2-cyano-4-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 112556194
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269364
4-tert-butyl-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[(4-methylsulfonylphenyl)sulfonylamino]benzamide
CID 151178844
1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine
CID 175091670
2-[[2-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 63037370
2-[(4-methoxyphenyl)sulfonylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 153282073
N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide
CID 170190452
[4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate
CID 153282128
2-(benzylsulfonylamino)-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)benzamide
CID 150709311
2-hydrazinyl-N-(1-methylcyclopropyl)-5-(trifluoromethyl)benzamide
CID 113486012

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide (CID 146747386) is N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide is CC(C)S(=O)(=O)Nc1cc(C(F)(F)F)ccc1C(=O)NC12CCC(C#N)(CC1)CC2.
What is the InChIKey of N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide?
The InChIKey is RMGPSCKCCPISOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3S/c1-13(2)30(28,29)26-16-11-14(20(21,22)23)3-4-15(16)17(27)25-19-8-5-18(12-24,6-9-19)7-10-19/h3-4,11,13,26H,5-10H2,1-2H3,(H,25,27).
What are the key properties of N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide?
N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide has a molecular weight of 443.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 146747386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).