3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole

C19H22N2O3S — CID 126650967

IUPAC3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole
SMILESCC(C)(C)c1cc(S(C)(=O)=O)ccc1OCc1[nH]nc2ccccc12
InChIInChI=1S/C19H22N2O3S/c1-19(2,3)15-11-13(25(4,22)23)9-10-18(15)24-12-17-14-7-5-6-8-16(14)20-21-17/h5-11H,12H2,1-4H3,(H,20,21)
InChIKeyFKTRHWYBVMQHRD-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.84
Rot. Bonds4

About 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole

3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole (PubChem CID 126650967) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole.

Molecular Properties

Compound Name3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole
PubChem CID126650967
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole
SMILESCC(C)(C)c1cc(S(C)(=O)=O)ccc1OCc1[nH]nc2ccccc12
InChIInChI=1S/C19H22N2O3S/c1-19(2,3)15-11-13(25(4,22)23)9-10-18(15)24-12-17-14-7-5-6-8-16(14)20-21-17/h5-11H,12H2,1-4H3,(H,20,21)
InChIKeyFKTRHWYBVMQHRD-UHFFFAOYSA-N
XLogP3.84
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole?
The IUPAC name of 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole (CID 126650967) is 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole.
What is the SMILES notation for 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole?
The canonical SMILES for 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole is CC(C)(C)c1cc(S(C)(=O)=O)ccc1OCc1[nH]nc2ccccc12.
What is the InChIKey of 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole?
The InChIKey is FKTRHWYBVMQHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-19(2,3)15-11-13(25(4,22)23)9-10-18(15)24-12-17-14-7-5-6-8-16(14)20-21-17/h5-11H,12H2,1-4H3,(H,20,21).
What are the key properties of 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole?
3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole has a molecular weight of 358.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-2H-indazole is sourced from PubChem (CID 126650967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).