5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide

C22H16F3N3O2S2 — CID 25097446

IUPAC5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2cccc(-c3ccc(S(N)(=O)=O)s3)c2)n1
InChIInChI=1S/C22H16F3N3O2S2/c1-13-9-17(16-5-7-20(27-12-16)22(23,24)25)11-18(28-13)14-3-2-4-15(10-14)19-6-8-21(31-19)32(26,29)30/h2-12H,1H3,(H2,26,29,30)
InChIKeyIRZSHWXGJDTOIH-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.51
Rot. Bonds4

About 5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide

5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide (PubChem CID 25097446) has the molecular formula C22H16F3N3O2S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide
PubChem CID25097446
Molecular FormulaC22H16F3N3O2S2
Molecular Weight475.52 g/mol
Exact Mass475.06
IUPAC Name5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2cccc(-c3ccc(S(N)(=O)=O)s3)c2)n1
InChIInChI=1S/C22H16F3N3O2S2/c1-13-9-17(16-5-7-20(27-12-16)22(23,24)25)11-18(28-13)14-3-2-4-15(10-14)19-6-8-21(31-19)32(26,29)30/h2-12H,1H3,(H2,26,29,30)
InChIKeyIRZSHWXGJDTOIH-UHFFFAOYSA-N
XLogP5.51
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide (CID 25097446) is 5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide is Cc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2cccc(-c3ccc(S(N)(=O)=O)s3)c2)n1.
What is the InChIKey of 5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is IRZSHWXGJDTOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S2/c1-13-9-17(16-5-7-20(27-12-16)22(23,24)25)11-18(28-13)14-3-2-4-15(10-14)19-6-8-21(31-19)32(26,29)30/h2-12H,1H3,(H2,26,29,30).
What are the key properties of 5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide?
5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 475.52 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 25097446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).