2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen

C22H24F2N4O2S2 — CID 145285241

IUPAC2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(CN2CCC3(CC3)C[C@@H]2c2ccccc2)cc1F.[H][H]
InChIInChI=1S/C22H22F2N4O2S2.H2/c23-17-11-20(32(29,30)27-21-25-14-26-31-21)18(24)10-16(17)13-28-9-8-22(6-7-22)12-19(28)15-4-2-1-3-5-15;/h1-5,10-11,14,19H,6-9,12-13H2,(H,25,26,27);1H/t19-;/m1./s1
InChIKeyIEWOCRXJFXXLIB-FSRHSHDFSA-N
MW478.59 g/mol
LogP4.98
Rot. Bonds6

About 2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen

2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 145285241) has the molecular formula C22H24F2N4O2S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
PubChem CID145285241
Molecular FormulaC22H24F2N4O2S2
Molecular Weight478.59 g/mol
Exact Mass478.13
IUPAC Name2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(CN2CCC3(CC3)C[C@@H]2c2ccccc2)cc1F.[H][H]
InChIInChI=1S/C22H22F2N4O2S2.H2/c23-17-11-20(32(29,30)27-21-25-14-26-31-21)18(24)10-16(17)13-28-9-8-22(6-7-22)12-19(28)15-4-2-1-3-5-15;/h1-5,10-11,14,19H,6-9,12-13H2,(H,25,26,27);1H/t19-;/m1./s1
InChIKeyIEWOCRXJFXXLIB-FSRHSHDFSA-N
XLogP4.98
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-difluoro-4-[[(2S)-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284018
2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 157465338
2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145285312
2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284261
5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole
CID 157410926
2-[(2-phenylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284233
3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 155148189
2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284162
5-[[4-[[(2R)-4,4-difluoro-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R,4S)-2-phenyl-4-(trifluoromethoxy)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2S,4S)-2-phenyl-4-(trifluoromethoxy)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2S,4S)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole
CID 158623317
2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111365
[(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate
CID 157323564
4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71556988

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of 2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen (CID 145285241) is 2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for 2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen is O=S(=O)(Nc1ncns1)c1cc(F)c(CN2CCC3(CC3)C[C@@H]2c2ccccc2)cc1F.[H][H].
What is the InChIKey of 2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is IEWOCRXJFXXLIB-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H22F2N4O2S2.H2/c23-17-11-20(32(29,30)27-21-25-14-26-31-21)18(24)10-16(17)13-28-9-8-22(6-7-22)12-19(28)15-4-2-1-3-5-15;/h1-5,10-11,14,19H,6-9,12-13H2,(H,25,26,27);1H/t19-;/m1./s1.
What are the key properties of 2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?
2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 478.59 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 145285241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).