3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile

C22H17N3O3S — CID 135053561

IUPAC3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile
SMILESCOc1ccc2c(-c3cccc(C#N)c3)nn(S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C22H17N3O3S/c1-15-6-9-19(10-7-15)29(26,27)25-21-13-18(28-2)8-11-20(21)22(24-25)17-5-3-4-16(12-17)14-23/h3-13H,1-2H3
InChIKeyKKDYXNKCIKAJIH-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.13
Rot. Bonds4

About 3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile

3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile (PubChem CID 135053561) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile
PubChem CID135053561
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile
SMILESCOc1ccc2c(-c3cccc(C#N)c3)nn(S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C22H17N3O3S/c1-15-6-9-19(10-7-15)29(26,27)25-21-13-18(28-2)8-11-20(21)22(24-25)17-5-3-4-16(12-17)14-23/h3-13H,1-2H3
InChIKeyKKDYXNKCIKAJIH-UHFFFAOYSA-N
XLogP4.13
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile?
The IUPAC name of 3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile (CID 135053561) is 3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile?
The canonical SMILES for 3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile is COc1ccc2c(-c3cccc(C#N)c3)nn(S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of 3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile?
The InChIKey is KKDYXNKCIKAJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-15-6-9-19(10-7-15)29(26,27)25-21-13-18(28-2)8-11-20(21)22(24-25)17-5-3-4-16(12-17)14-23/h3-13H,1-2H3.
What are the key properties of 3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile?
3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile has a molecular weight of 403.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile is sourced from PubChem (CID 135053561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).