3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide

C18H15F5N2O4S — CID 118404403

IUPAC3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)C(F)(F)C2)c1
InChIInChI=1S/C18H15F5N2O4S/c19-12-4-2-11(8-14(12)21)24-17(27)10-1-3-13(20)15(7-10)30(28,29)25-6-5-16(26)18(22,23)9-25/h1-4,7-8,16,26H,5-6,9H2,(H,24,27)
InChIKeyIURVABVGKNRSAT-UHFFFAOYSA-N
MW450.39 g/mol
LogP2.75
Rot. Bonds4

About 3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide

3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide (PubChem CID 118404403) has the molecular formula C18H15F5N2O4S and a molecular weight of 450.39 g/mol. Its IUPAC name is 3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
PubChem CID118404403
Molecular FormulaC18H15F5N2O4S
Molecular Weight450.39 g/mol
Exact Mass450.07
IUPAC Name3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)C(F)(F)C2)c1
InChIInChI=1S/C18H15F5N2O4S/c19-12-4-2-11(8-14(12)21)24-17(27)10-1-3-13(20)15(7-10)30(28,29)25-6-5-16(26)18(22,23)9-25/h1-4,7-8,16,26H,5-6,9H2,(H,24,27)
InChIKeyIURVABVGKNRSAT-UHFFFAOYSA-N
XLogP2.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,3-difluoro-4-hydroxyazepan-1-yl)sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 118230180
N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230185
N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
CID 118230125
N-(3,4-difluorophenyl)-3-(3,6-dihydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 123196073
N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-4-ethoxybenzamide
CID 118404407
N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide
CID 118230130
N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide
CID 118229956
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4089870
N-(3,4-difluorophenyl)-4-fluoro-3-[[6-(fluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide
CID 118230110
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide?
The IUPAC name of 3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide (CID 118404403) is 3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide.
What is the SMILES notation for 3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide?
The canonical SMILES for 3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide is O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)C(F)(F)C2)c1.
What is the InChIKey of 3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide?
The InChIKey is IURVABVGKNRSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N2O4S/c19-12-4-2-11(8-14(12)21)24-17(27)10-1-3-13(20)15(7-10)30(28,29)25-6-5-16(26)18(22,23)9-25/h1-4,7-8,16,26H,5-6,9H2,(H,24,27).
What are the key properties of 3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide?
3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide has a molecular weight of 450.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide is sourced from PubChem (CID 118404403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).