N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide

C22H29F3N4O2S — CID 54582261

IUPACN-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIInChI=1S/C22H29F3N4O2S/c1-3-14-32(30,31)26-15-20-8-11-21(12-9-20,13-10-20)19-28-27-18(29(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7,26H,3,8-15H2,1-2H3
InChIKeyCLPWJRQJAHLUQT-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.42
Rot. Bonds7

About N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide

N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide (PubChem CID 54582261) has the molecular formula C22H29F3N4O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide
PubChem CID54582261
Molecular FormulaC22H29F3N4O2S
Molecular Weight470.56 g/mol
Exact Mass470.20
IUPAC NameN-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIInChI=1S/C22H29F3N4O2S/c1-3-14-32(30,31)26-15-20-8-11-21(12-9-20,13-10-20)19-28-27-18(29(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7,26H,3,8-15H2,1-2H3
InChIKeyCLPWJRQJAHLUQT-UHFFFAOYSA-N
XLogP4.42
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide (CID 54582261) is N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2.
What is the InChIKey of N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide?
The InChIKey is CLPWJRQJAHLUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2S/c1-3-14-32(30,31)26-15-20-8-11-21(12-9-20,13-10-20)19-28-27-18(29(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7,26H,3,8-15H2,1-2H3.
What are the key properties of N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide?
N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide has a molecular weight of 470.56 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 54582261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).