5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide

C21H13F5N2O2S2 — CID 24965971

IUPAC5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc(-c3cncc(F)c3)cc2C(F)(F)F)sc2ccc(F)cc12
InChIInChI=1S/C21H13F5N2O2S2/c1-11-16-8-14(22)3-5-19(16)31-20(11)32(29,30)28-18-4-2-12(7-17(18)21(24,25)26)13-6-15(23)10-27-9-13/h2-10,28H,1H3
InChIKeySYIJCGNCLOJHMU-UHFFFAOYSA-N
MW484.47 g/mol
LogP6.37
Rot. Bonds4

About 5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 24965971) has the molecular formula C21H13F5N2O2S2 and a molecular weight of 484.47 g/mol. Its IUPAC name is 5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID24965971
Molecular FormulaC21H13F5N2O2S2
Molecular Weight484.47 g/mol
Exact Mass484.03
IUPAC Name5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc(-c3cncc(F)c3)cc2C(F)(F)F)sc2ccc(F)cc12
InChIInChI=1S/C21H13F5N2O2S2/c1-11-16-8-14(22)3-5-19(16)31-20(11)32(29,30)28-18-4-2-12(7-17(18)21(24,25)26)13-6-15(23)10-27-9-13/h2-10,28H,1H3
InChIKeySYIJCGNCLOJHMU-UHFFFAOYSA-N
XLogP6.37
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 24965971) is 5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2ccc(-c3cncc(F)c3)cc2C(F)(F)F)sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is SYIJCGNCLOJHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N2O2S2/c1-11-16-8-14(22)3-5-19(16)31-20(11)32(29,30)28-18-4-2-12(7-17(18)21(24,25)26)13-6-15(23)10-27-9-13/h2-10,28H,1H3.
What are the key properties of 5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 484.47 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 24965971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).