5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide

C18H16BrClFN5O5S — CID 138520281

IUPAC5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide
SMILESCc1c(Cl)ccc(F)c1[C@@H](C)[C@@H](NS(=O)(=O)c1ncc(Br)cc1C(N)=O)c1n[nH]c(=O)o1
InChIInChI=1S/C18H16BrClFN5O5S/c1-7-11(20)3-4-12(21)13(7)8(2)14(16-24-25-18(28)31-16)26-32(29,30)17-10(15(22)27)5-9(19)6-23-17/h3-6,8,14,26H,1-2H3,(H2,22,27)(H,25,28)/t8-,14-/m1/s1
InChIKeyUYTRDPRPLHVIIF-XLKFXECMSA-N
MW548.78 g/mol
LogP2.54
Rot. Bonds7

About 5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide

5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide (PubChem CID 138520281) has the molecular formula C18H16BrClFN5O5S and a molecular weight of 548.78 g/mol. Its IUPAC name is 5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide
PubChem CID138520281
Molecular FormulaC18H16BrClFN5O5S
Molecular Weight548.78 g/mol
Exact Mass546.97
IUPAC Name5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide
SMILESCc1c(Cl)ccc(F)c1[C@@H](C)[C@@H](NS(=O)(=O)c1ncc(Br)cc1C(N)=O)c1n[nH]c(=O)o1
InChIInChI=1S/C18H16BrClFN5O5S/c1-7-11(20)3-4-12(21)13(7)8(2)14(16-24-25-18(28)31-16)26-32(29,30)17-10(15(22)27)5-9(19)6-23-17/h3-6,8,14,26H,1-2H3,(H2,22,27)(H,25,28)/t8-,14-/m1/s1
InChIKeyUYTRDPRPLHVIIF-XLKFXECMSA-N
XLogP2.54
TPSA161.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.78
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide with MolForge

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Related Compounds

US10889555, Example 118
CID 132203223
US10889555, Example 119
CID 132203229
US10889555, Example 250
CID 132203254
US10889555, Example 249
CID 132203257
US10889555, Example 264
CID 132203258
US10889555, Example 40
CID 132203326
US10889555, Example 214
CID 132203365
US10889555, Example 213
CID 132203368
US10889555, Example 245
CID 132203370
US10889555, Example 251
CID 132203478
US10889555, Example 254
CID 132203479
N-[(1S,2R)-2-(3-bromo-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-chloro-3-formylpyridine-2-sulfonamide
CID 132203265

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide (CID 138520281) is 5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide is Cc1c(Cl)ccc(F)c1[C@@H](C)[C@@H](NS(=O)(=O)c1ncc(Br)cc1C(N)=O)c1n[nH]c(=O)o1.
What is the InChIKey of 5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide?
The InChIKey is UYTRDPRPLHVIIF-XLKFXECMSA-N. The full InChI is InChI=1S/C18H16BrClFN5O5S/c1-7-11(20)3-4-12(21)13(7)8(2)14(16-24-25-18(28)31-16)26-32(29,30)17-10(15(22)27)5-9(19)6-23-17/h3-6,8,14,26H,1-2H3,(H2,22,27)(H,25,28)/t8-,14-/m1/s1.
What are the key properties of 5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide?
5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide has a molecular weight of 548.78 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(1R,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]pyridine-3-carboxamide is sourced from PubChem (CID 138520281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).