N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C22H18F3N7O3S — CID 67154232

IUPACN-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N7O3S/c23-22(24,25)15-4-3-5-16(12-15)36(33,34)27-13-19-28-21(35-30-19)20-17-6-1-2-7-18(17)32(29-20)11-10-31-9-8-26-14-31/h1-9,12,14,27H,10-11,13H2
InChIKeyBIMMDPQOWILGSD-UHFFFAOYSA-N
MW517.49 g/mol
LogP3.48
Rot. Bonds8

About N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 67154232) has the molecular formula C22H18F3N7O3S and a molecular weight of 517.49 g/mol. Its IUPAC name is N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID67154232
Molecular FormulaC22H18F3N7O3S
Molecular Weight517.49 g/mol
Exact Mass517.11
IUPAC NameN-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N7O3S/c23-22(24,25)15-4-3-5-16(12-15)36(33,34)27-13-19-28-21(35-30-19)20-17-6-1-2-7-18(17)32(29-20)11-10-31-9-8-26-14-31/h1-9,12,14,27H,10-11,13H2
InChIKeyBIMMDPQOWILGSD-UHFFFAOYSA-N
XLogP3.48
TPSA120.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 67154232) is N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BIMMDPQOWILGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O3S/c23-22(24,25)15-4-3-5-16(12-15)36(33,34)27-13-19-28-21(35-30-19)20-17-6-1-2-7-18(17)32(29-20)11-10-31-9-8-26-14-31/h1-9,12,14,27H,10-11,13H2.
What are the key properties of N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 517.49 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67154232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).