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

C22H21N7O3S — CID 67154157

IUPACN-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1
InChIInChI=1S/C22H21N7O3S/c1-16-6-2-5-9-19(16)33(30,31)24-14-20-25-22(32-27-20)21-17-7-3-4-8-18(17)29(26-21)13-12-28-11-10-23-15-28/h2-11,15,24H,12-14H2,1H3
InChIKeyCTKJUCYGIQKZFA-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.77
Rot. Bonds8

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

N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylbenzenesulfonamide (PubChem CID 67154157) has the molecular formula C22H21N7O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylbenzenesulfonamide
PubChem CID67154157
Molecular FormulaC22H21N7O3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC NameN-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1
InChIInChI=1S/C22H21N7O3S/c1-16-6-2-5-9-19(16)33(30,31)24-14-20-25-22(32-27-20)21-17-7-3-4-8-18(17)29(26-21)13-12-28-11-10-23-15-28/h2-11,15,24H,12-14H2,1H3
InChIKeyCTKJUCYGIQKZFA-UHFFFAOYSA-N
XLogP2.77
TPSA120.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.77
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]-2-methylbenzenesulfonamide?
The IUPAC name of N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylbenzenesulfonamide (CID 67154157) is N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1.
What is the InChIKey of N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylbenzenesulfonamide?
The InChIKey is CTKJUCYGIQKZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3S/c1-16-6-2-5-9-19(16)33(30,31)24-14-20-25-22(32-27-20)21-17-7-3-4-8-18(17)29(26-21)13-12-28-11-10-23-15-28/h2-11,15,24H,12-14H2,1H3.
What are the key properties of N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylbenzenesulfonamide?
N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylbenzenesulfonamide has a molecular weight of 463.52 g/mol, XLogP of 2.77, 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]-2-methylbenzenesulfonamide is sourced from PubChem (CID 67154157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).