3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide

C25H20F3N3O3S — CID 24759950

IUPAC3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCOc1cc(-c2cc(C)nc(-c3ccnc(-c4cccc(S(N)(=O)=O)c4)c3)c2)ccc1C(F)(F)F
InChIInChI=1S/C25H20F3N3O3S/c1-15-10-19(16-6-7-21(25(26,27)28)24(14-16)34-2)13-23(31-15)18-8-9-30-22(12-18)17-4-3-5-20(11-17)35(29,32)33/h3-14H,1-2H3,(H2,29,32,33)
InChIKeyRGZQUWDTSYKPDU-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.46
Rot. Bonds5

About 3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide

3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 24759950) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is 3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
PubChem CID24759950
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCOc1cc(-c2cc(C)nc(-c3ccnc(-c4cccc(S(N)(=O)=O)c4)c3)c2)ccc1C(F)(F)F
InChIInChI=1S/C25H20F3N3O3S/c1-15-10-19(16-6-7-21(25(26,27)28)24(14-16)34-2)13-23(31-15)18-8-9-30-22(12-18)17-4-3-5-20(11-17)35(29,32)33/h3-14H,1-2H3,(H2,29,32,33)
InChIKeyRGZQUWDTSYKPDU-UHFFFAOYSA-N
XLogP5.46
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (CID 24759950) is 3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is COc1cc(-c2cc(C)nc(-c3ccnc(-c4cccc(S(N)(=O)=O)c4)c3)c2)ccc1C(F)(F)F.
What is the InChIKey of 3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is RGZQUWDTSYKPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-15-10-19(16-6-7-21(25(26,27)28)24(14-16)34-2)13-23(31-15)18-8-9-30-22(12-18)17-4-3-5-20(11-17)35(29,32)33/h3-14H,1-2H3,(H2,29,32,33).
What are the key properties of 3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 499.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 24759950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).