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

C21H22F2N4O2S2 — CID 157465338

IUPAC2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC[C@@H]1CCN(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H22F2N4O2S2/c1-14-7-8-27(19(9-14)15-5-3-2-4-6-15)12-16-10-18(23)20(11-17(16)22)31(28,29)26-21-24-13-25-30-21/h2-6,10-11,13-14,19H,7-9,12H2,1H3,(H,24,25,26)/t14-,19-/m1/s1
InChIKeyBUKFWPRVLZMICD-AUUYWEPGSA-N
MW464.56 g/mol
LogP4.59
Rot. Bonds6

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

2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 157465338) has the molecular formula C21H22F2N4O2S2 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID157465338
Molecular FormulaC21H22F2N4O2S2
Molecular Weight464.56 g/mol
Exact Mass464.12
IUPAC Name2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC[C@@H]1CCN(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H22F2N4O2S2/c1-14-7-8-27(19(9-14)15-5-3-2-4-6-15)12-16-10-18(23)20(11-17(16)22)31(28,29)26-21-24-13-25-30-21/h2-6,10-11,13-14,19H,7-9,12H2,1H3,(H,24,25,26)/t14-,19-/m1/s1
InChIKeyBUKFWPRVLZMICD-AUUYWEPGSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284018
2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284261
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
3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 155148189
2-[(2-phenylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284233
5-cyano-2-fluoro-4-[(2-phenylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;3-cyano-N-(6-fluoro-2-pyridinyl)-4-[[(2S)-2-phenylpiperidin-1-yl]methyl]benzenesulfonamide;5-cyano-2-fluoro-4-[[(2S)-2-pyridin-4-ylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;5-cyano-2-fluoro-4-[(2-pyridin-4-ylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;3-cyano-4-[[(2S,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;3-cyano-N-(6-methyl-2-pyridinyl)-4-[[(2R)-2-phenylpiperidin-1-yl]methyl]benzenesulfonamide
CID 158445454
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-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole
CID 157410926
[(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate
CID 157323564
(4R)-6-fluoro-4-[(2R,4S)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 157346453
(4R)-6-fluoro-4-[(2S,4R)-4-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 157346454

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 157465338) is 2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is C[C@@H]1CCN(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)[C@@H](c2ccccc2)C1.
What is the InChIKey of 2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is BUKFWPRVLZMICD-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H22F2N4O2S2/c1-14-7-8-27(19(9-14)15-5-3-2-4-6-15)12-16-10-18(23)20(11-17(16)22)31(28,29)26-21-24-13-25-30-21/h2-6,10-11,13-14,19H,7-9,12H2,1H3,(H,24,25,26)/t14-,19-/m1/s1.
What are the key properties of 2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 464.56 g/mol, XLogP of 4.59, 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-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 157465338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).