2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H22F2N4O2S2 — CID 135284261

IUPAC2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC[C@@H]1CCCN(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22F2N4O2S2/c1-14-6-5-9-27(20(14)15-7-3-2-4-8-15)12-16-10-18(23)19(11-17(16)22)31(28,29)26-21-24-13-25-30-21/h2-4,7-8,10-11,13-14,20H,5-6,9,12H2,1H3,(H,24,25,26)/t14-,20+/m1/s1
InChIKeyOPIHIVHIECKSIC-VLIAUNLRSA-N
MW464.56 g/mol
LogP4.59
Rot. Bonds6

About 2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 135284261) has the molecular formula C21H22F2N4O2S2 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID135284261
Molecular FormulaC21H22F2N4O2S2
Molecular Weight464.56 g/mol
Exact Mass464.12
IUPAC Name2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC[C@@H]1CCCN(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22F2N4O2S2/c1-14-6-5-9-27(20(14)15-7-3-2-4-8-15)12-16-10-18(23)19(11-17(16)22)31(28,29)26-21-24-13-25-30-21/h2-4,7-8,10-11,13-14,20H,5-6,9,12H2,1H3,(H,24,25,26)/t14-,20+/m1/s1
InChIKeyOPIHIVHIECKSIC-VLIAUNLRSA-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-[[(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-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
CID 145285241
2-[(2-phenylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284233
2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284162
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-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111365
6-fluoro-1-[(2-iodophenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide
CID 74220933
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
5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole
CID 157410926
5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145181859

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 135284261) is 2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is C[C@@H]1CCCN(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)[C@@H]1c1ccccc1.
What is the InChIKey of 2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is OPIHIVHIECKSIC-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H22F2N4O2S2/c1-14-6-5-9-27(20(14)15-7-3-2-4-8-15)12-16-10-18(23)19(11-17(16)22)31(28,29)26-21-24-13-25-30-21/h2-4,7-8,10-11,13-14,20H,5-6,9,12H2,1H3,(H,24,25,26)/t14-,20+/m1/s1.
What are the key properties of 2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
2,5-difluoro-4-[[(2S,3R)-3-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-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135284261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).