N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide

C20H17F3N2O5S — CID 46396323

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide
SMILESCCc1ccc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17F3N2O5S/c1-2-12-3-4-13(15-11-19(30-24-15)20(21,22)23)9-18(12)31(26,27)25-14-5-6-16-17(10-14)29-8-7-28-16/h3-6,9-11,25H,2,7-8H2,1H3
InChIKeyFLNBVVZULRGJIR-UHFFFAOYSA-N
MW454.43 g/mol
LogP4.49
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide (PubChem CID 46396323) has the molecular formula C20H17F3N2O5S and a molecular weight of 454.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide
PubChem CID46396323
Molecular FormulaC20H17F3N2O5S
Molecular Weight454.43 g/mol
Exact Mass454.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide
SMILESCCc1ccc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17F3N2O5S/c1-2-12-3-4-13(15-11-19(30-24-15)20(21,22)23)9-18(12)31(26,27)25-14-5-6-16-17(10-14)29-8-7-28-16/h3-6,9-11,25H,2,7-8H2,1H3
InChIKeyFLNBVVZULRGJIR-UHFFFAOYSA-N
XLogP4.49
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide
CID 46396262
N-(3-chloro-4-methylphenyl)-2-methoxy-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide
CID 46396248
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203
N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758954
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylbenzenesulfonamide
CID 7516335
2-methyl-N-(2-phenylpropyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide
CID 46396220
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 3586341
N-ethyl-2-methyl-N-phenyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide
CID 46396177
3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide
CID 42283933
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839104
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-sulfonamide
CID 1296568

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide (CID 46396323) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide is CCc1ccc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide?
The InChIKey is FLNBVVZULRGJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5S/c1-2-12-3-4-13(15-11-19(30-24-15)20(21,22)23)9-18(12)31(26,27)25-14-5-6-16-17(10-14)29-8-7-28-16/h3-6,9-11,25H,2,7-8H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide has a molecular weight of 454.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 46396323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).