4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C20H15Cl2F3N2O3S — CID 11691683

IUPAC4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cccc(C)c1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H15Cl2F3N2O3S/c1-11-4-3-5-12(2)18(11)30-19-17(8-13(21)10-26-19)27-31(28,29)14-6-7-16(22)15(9-14)20(23,24)25/h3-10,27H,1-2H3
InChIKeyGRNWTDHOMUIQTJ-UHFFFAOYSA-N
MW491.32 g/mol
LogP6.62
Rot. Bonds5

About 4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11691683) has the molecular formula C20H15Cl2F3N2O3S and a molecular weight of 491.32 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11691683
Molecular FormulaC20H15Cl2F3N2O3S
Molecular Weight491.32 g/mol
Exact Mass490.01
IUPAC Name4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cccc(C)c1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H15Cl2F3N2O3S/c1-11-4-3-5-12(2)18(11)30-19-17(8-13(21)10-26-19)27-31(28,29)14-6-7-16(22)15(9-14)20(23,24)25/h3-10,27H,1-2H3
InChIKeyGRNWTDHOMUIQTJ-UHFFFAOYSA-N
XLogP6.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.32
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 11691683) is 4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cccc(C)c1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GRNWTDHOMUIQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O3S/c1-11-4-3-5-12(2)18(11)30-19-17(8-13(21)10-26-19)27-31(28,29)14-6-7-16(22)15(9-14)20(23,24)25/h3-10,27H,1-2H3.
What are the key properties of 4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 491.32 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(2,6-dimethylphenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11691683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).