4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide

C16H11F2NO3S2 — CID 31931032

IUPAC4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)c1ccc(F)c(NC(=O)c2cc3c(F)cccc3s2)c1
InChIInChI=1S/C16H11F2NO3S2/c1-24(21,22)9-5-6-12(18)13(7-9)19-16(20)15-8-10-11(17)3-2-4-14(10)23-15/h2-8H,1H3,(H,19,20)
InChIKeySADGPHKQSSXGIH-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.84
Rot. Bonds3

About 4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 31931032) has the molecular formula C16H11F2NO3S2 and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID31931032
Molecular FormulaC16H11F2NO3S2
Molecular Weight367.40 g/mol
Exact Mass367.01
IUPAC Name4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)c1ccc(F)c(NC(=O)c2cc3c(F)cccc3s2)c1
InChIInChI=1S/C16H11F2NO3S2/c1-24(21,22)9-5-6-12(18)13(7-9)19-16(20)15-8-10-11(17)3-2-4-14(10)23-15/h2-8H,1H3,(H,19,20)
InChIKeySADGPHKQSSXGIH-UHFFFAOYSA-N
XLogP3.84
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide (CID 31931032) is 4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide is CS(=O)(=O)c1ccc(F)c(NC(=O)c2cc3c(F)cccc3s2)c1.
What is the InChIKey of 4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SADGPHKQSSXGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO3S2/c1-24(21,22)9-5-6-12(18)13(7-9)19-16(20)15-8-10-11(17)3-2-4-14(10)23-15/h2-8H,1H3,(H,19,20).
What are the key properties of 4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 367.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 31931032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).