4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide

C21H16F4N2O4S2 — CID 46917821

IUPAC4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1O
InChIInChI=1S/C21H16F4N2O4S2/c22-14-6-7-16(18(28)12-14)19(29)27-17-5-2-8-26-20(17)32-9-10-33(30,31)15-4-1-3-13(11-15)21(23,24)25/h1-8,11-12,28H,9-10H2,(H,27,29)
InChIKeyAKSPLLZEVRSIAR-UHFFFAOYSA-N
MW500.50 g/mol
LogP4.76
Rot. Bonds7

About 4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide

4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide (PubChem CID 46917821) has the molecular formula C21H16F4N2O4S2 and a molecular weight of 500.50 g/mol. Its IUPAC name is 4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide
PubChem CID46917821
Molecular FormulaC21H16F4N2O4S2
Molecular Weight500.50 g/mol
Exact Mass500.05
IUPAC Name4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1O
InChIInChI=1S/C21H16F4N2O4S2/c22-14-6-7-16(18(28)12-14)19(29)27-17-5-2-8-26-20(17)32-9-10-33(30,31)15-4-1-3-13(11-15)21(23,24)25/h1-8,11-12,28H,9-10H2,(H,27,29)
InChIKeyAKSPLLZEVRSIAR-UHFFFAOYSA-N
XLogP4.76
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]propanamide
CID 154077259
2-(3-hydroxyphenyl)-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide
CID 46917666
2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide
CID 46917585
N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide
CID 68729049
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 25222085
4-fluoro-2-hydroxy-N-quinolin-8-ylbenzamide
CID 46846864
N-(2,3-difluorophenyl)-4-fluoro-2-hydroxybenzamide
CID 103888089
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23151100
2-hydroxy-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 154341283
N-(2-aminophenyl)-4-fluoro-2-hydroxybenzamide
CID 107012970
2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide
CID 175269361
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 25221972

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide?
The IUPAC name of 4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide (CID 46917821) is 4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide?
The canonical SMILES for 4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide is O=C(Nc1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1O.
What is the InChIKey of 4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide?
The InChIKey is AKSPLLZEVRSIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O4S2/c22-14-6-7-16(18(28)12-14)19(29)27-17-5-2-8-26-20(17)32-9-10-33(30,31)15-4-1-3-13(11-15)21(23,24)25/h1-8,11-12,28H,9-10H2,(H,27,29).
What are the key properties of 4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide?
4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide has a molecular weight of 500.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 46917821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).