2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide

C19H13F5N2O3S — CID 23090611

IUPAC2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2cnccc2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C19H13F5N2O3S/c1-10-6-11(2-3-17(10)29-19(22,23)24)14-9-26-5-4-13(14)12-7-15(20)18(16(21)8-12)30(25,27)28/h2-9H,1H3,(H2,25,27,28)
InChIKeyMECPSCCZUZSXEE-UHFFFAOYSA-N
MW444.38 g/mol
LogP4.55
Rot. Bonds4

About 2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide

2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide (PubChem CID 23090611) has the molecular formula C19H13F5N2O3S and a molecular weight of 444.38 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide
PubChem CID23090611
Molecular FormulaC19H13F5N2O3S
Molecular Weight444.38 g/mol
Exact Mass444.06
IUPAC Name2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2cnccc2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C19H13F5N2O3S/c1-10-6-11(2-3-17(10)29-19(22,23)24)14-9-26-5-4-13(14)12-7-15(20)18(16(21)8-12)30(25,27)28/h2-9H,1H3,(H2,25,27,28)
InChIKeyMECPSCCZUZSXEE-UHFFFAOYSA-N
XLogP4.55
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide (CID 23090611) is 2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide is Cc1cc(-c2cnccc2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1OC(F)(F)F.
What is the InChIKey of 2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide?
The InChIKey is MECPSCCZUZSXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2O3S/c1-10-6-11(2-3-17(10)29-19(22,23)24)14-9-26-5-4-13(14)12-7-15(20)18(16(21)8-12)30(25,27)28/h2-9H,1H3,(H2,25,27,28).
What are the key properties of 2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide?
2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide has a molecular weight of 444.38 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 23090611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).