N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide

C28H29F3N2O5S — CID 155297962

IUPACN-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide
SMILESO=S(=O)(NC1C2CCC1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2)c1ccccc1
InChIInChI=1S/C28H29F3N2O5S/c29-28(30,31)37-24-9-5-4-8-22(24)26-23(27(38-32-26)17-10-11-17)16-36-20-14-18-12-13-19(15-20)25(18)33-39(34,35)21-6-2-1-3-7-21/h1-9,17-20,25,33H,10-16H2
InChIKeyLYLWIIQSSMWSFQ-UHFFFAOYSA-N
MW562.61 g/mol
LogP6.17
Rot. Bonds9

About N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide

N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide (PubChem CID 155297962) has the molecular formula C28H29F3N2O5S and a molecular weight of 562.61 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide
PubChem CID155297962
Molecular FormulaC28H29F3N2O5S
Molecular Weight562.61 g/mol
Exact Mass562.17
IUPAC NameN-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide
SMILESO=S(=O)(NC1C2CCC1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2)c1ccccc1
InChIInChI=1S/C28H29F3N2O5S/c29-28(30,31)37-24-9-5-4-8-22(24)26-23(27(38-32-26)17-10-11-17)16-36-20-14-18-12-13-19(15-20)25(18)33-39(34,35)21-6-2-1-3-7-21/h1-9,17-20,25,33H,10-16H2
InChIKeyLYLWIIQSSMWSFQ-UHFFFAOYSA-N
XLogP6.17
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzenesulfonyl chloride;3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-amine;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide
CID 162235966
2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid
CID 155297892
4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid
CID 155306119
methyl 5-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-2-carboxylate
CID 155306142
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
CID 155297940
2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid
CID 134480224
2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]amino]quinoxaline-6-sulfonamide
CID 155306202
[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 155284513
5-cyclopropyl-4-[[(3S,5S,7S)-5-tricyclo[5.2.1.03,9]decanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 167152008
5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 130282303
5-cyclopropyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793
cis-(1R,3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]cyclopentan-1-amine
CID 139407011

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide?
The IUPAC name of N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide (CID 155297962) is N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide is O=S(=O)(NC1C2CCC1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2)c1ccccc1.
What is the InChIKey of N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide?
The InChIKey is LYLWIIQSSMWSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O5S/c29-28(30,31)37-24-9-5-4-8-22(24)26-23(27(38-32-26)17-10-11-17)16-36-20-14-18-12-13-19(15-20)25(18)33-39(34,35)21-6-2-1-3-7-21/h1-9,17-20,25,33H,10-16H2.
What are the key properties of N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide?
N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide has a molecular weight of 562.61 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]benzenesulfonamide is sourced from PubChem (CID 155297962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).