2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone

C25H22Cl2N2O3S — CID 160609969

IUPAC2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2ncc3ccc(CC(=O)c4c(Cl)cccc4Cl)cc32)c1
InChIInChI=1S/C25H22Cl2N2O3S/c1-25(2,3)18-6-4-7-19(14-18)33(31,32)29-22-12-16(10-11-17(22)15-28-29)13-23(30)24-20(26)8-5-9-21(24)27/h4-12,14-15H,13H2,1-3H3
InChIKeyRFJPNNDLCJITDY-UHFFFAOYSA-N
MW501.44 g/mol
LogP6.30
Rot. Bonds5

About 2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone

2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone (PubChem CID 160609969) has the molecular formula C25H22Cl2N2O3S and a molecular weight of 501.44 g/mol. Its IUPAC name is 2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone
PubChem CID160609969
Molecular FormulaC25H22Cl2N2O3S
Molecular Weight501.44 g/mol
Exact Mass500.07
IUPAC Name2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2ncc3ccc(CC(=O)c4c(Cl)cccc4Cl)cc32)c1
InChIInChI=1S/C25H22Cl2N2O3S/c1-25(2,3)18-6-4-7-19(14-18)33(31,32)29-22-12-16(10-11-17(22)15-28-29)13-23(30)24-20(26)8-5-9-21(24)27/h4-12,14-15H,13H2,1-3H3
InChIKeyRFJPNNDLCJITDY-UHFFFAOYSA-N
XLogP6.30
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone?
The IUPAC name of 2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone (CID 160609969) is 2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone?
The canonical SMILES for 2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone is CC(C)(C)c1cccc(S(=O)(=O)n2ncc3ccc(CC(=O)c4c(Cl)cccc4Cl)cc32)c1.
What is the InChIKey of 2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone?
The InChIKey is RFJPNNDLCJITDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3S/c1-25(2,3)18-6-4-7-19(14-18)33(31,32)29-22-12-16(10-11-17(22)15-28-29)13-23(30)24-20(26)8-5-9-21(24)27/h4-12,14-15H,13H2,1-3H3.
What are the key properties of 2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone?
2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone has a molecular weight of 501.44 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone is sourced from PubChem (CID 160609969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).