5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide

C20H18BrF3N2O4S — CID 149370828

IUPAC5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide
SMILESCc1c(Br)cc(S(=O)(=O)NC2CC23CCOC3)c(F)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H18BrF3N2O4S/c1-10-12(21)7-15(31(28,29)26-16-8-20(16)4-5-30-9-20)18(24)17(10)19(27)25-11-2-3-13(22)14(23)6-11/h2-3,6-7,16,26H,4-5,8-9H2,1H3,(H,25,27)
InChIKeyYJTPDHXPQKVAPB-UHFFFAOYSA-N
MW519.34 g/mol
LogP3.88
Rot. Bonds5

About 5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide

5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide (PubChem CID 149370828) has the molecular formula C20H18BrF3N2O4S and a molecular weight of 519.34 g/mol. Its IUPAC name is 5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound Name5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide
PubChem CID149370828
Molecular FormulaC20H18BrF3N2O4S
Molecular Weight519.34 g/mol
Exact Mass518.01
IUPAC Name5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide
SMILESCc1c(Br)cc(S(=O)(=O)NC2CC23CCOC3)c(F)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H18BrF3N2O4S/c1-10-12(21)7-15(31(28,29)26-16-8-20(16)4-5-30-9-20)18(24)17(10)19(27)25-11-2-3-13(22)14(23)6-11/h2-3,6-7,16,26H,4-5,8-9H2,1H3,(H,25,27)
InChIKeyYJTPDHXPQKVAPB-UHFFFAOYSA-N
XLogP3.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.34
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide?
The IUPAC name of 5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide (CID 149370828) is 5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide.
What is the SMILES notation for 5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide?
The canonical SMILES for 5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide is Cc1c(Br)cc(S(=O)(=O)NC2CC23CCOC3)c(F)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide?
The InChIKey is YJTPDHXPQKVAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O4S/c1-10-12(21)7-15(31(28,29)26-16-8-20(16)4-5-30-9-20)18(24)17(10)19(27)25-11-2-3-13(22)14(23)6-11/h2-3,6-7,16,26H,4-5,8-9H2,1H3,(H,25,27).
What are the key properties of 5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide?
5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide has a molecular weight of 519.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,4-difluorophenyl)-2-fluoro-6-methyl-3-(5-oxaspiro[2.4]heptan-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 149370828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).