2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H22F2N4O2S2 — CID 135284162

IUPAC2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC[C@H](c1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F)N1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C21H22F2N4O2S2/c1-14(27-10-6-5-9-19(27)15-7-3-2-4-8-15)16-11-18(23)20(12-17(16)22)31(28,29)26-21-24-13-25-30-21/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3,(H,24,25,26)/t14-,19+/m1/s1
InChIKeyQABKMRUCYKHXLH-KUHUBIRLSA-N
MW464.56 g/mol
LogP4.91
Rot. Bonds6

About 2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 135284162) has the molecular formula C21H22F2N4O2S2 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID135284162
Molecular FormulaC21H22F2N4O2S2
Molecular Weight464.56 g/mol
Exact Mass464.12
IUPAC Name2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC[C@H](c1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F)N1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C21H22F2N4O2S2/c1-14(27-10-6-5-9-19(27)15-7-3-2-4-8-15)16-11-18(23)20(12-17(16)22)31(28,29)26-21-24-13-25-30-21/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3,(H,24,25,26)/t14-,19+/m1/s1
InChIKeyQABKMRUCYKHXLH-KUHUBIRLSA-N
XLogP4.91
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284336
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-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284261
2-[(2-phenylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284233
2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145285312
3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145285204
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
5-fluoro-2-hydroxy-3-[(1R)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(1,2,4-thiadiazol-5-yl)-2H-1,3-benzoxazole-6-sulfonamide
CID 137382307
2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111365
[1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate
CID 135284118
3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 155148189

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 135284162) is 2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is C[C@H](c1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F)N1CCCC[C@H]1c1ccccc1.
What is the InChIKey of 2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is QABKMRUCYKHXLH-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H22F2N4O2S2/c1-14(27-10-6-5-9-19(27)15-7-3-2-4-8-15)16-11-18(23)20(12-17(16)22)31(28,29)26-21-24-13-25-30-21/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3,(H,24,25,26)/t14-,19+/m1/s1.
What are the key properties of 2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 464.56 g/mol, XLogP of 4.91, 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-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135284162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).