2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H18F6N4O3S2 — CID 71559187

About 2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71559187) has the molecular formula C21H18F6N4O3S2 and a molecular weight of 552.52 g/mol. Its IUPAC name is 2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 71559187
• Molecular Formula: C21H18F6N4O3S2
• Molecular Weight: 552.52 g/mol
• Exact Mass: 552.07
• IUPAC Name: 2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(F)c(C(F)(F)F)c2)cc1F
• InChI: InChI=1S/C21H18F6N4O3S2/c22-15-2-1-11(5-14(15)21(25,26)27)13-3-4-28-8-12(13)9-34-18-6-17(24)19(7-16(18)23)36(32,33)31-20-29-10-30-35-20/h1-2,5-7,10,12-13,28H,3-4,8-9H2,(H,29,30,31)/t12-,13-/m1/s1
• InChIKey: KWJVTJCHNOYEQA-CHWSQXEVSA-N
• XLogP: 4.55
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71559187) is 2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(F)c(C(F)(F)F)c2)cc1F.

What is the InChIKey of 2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is KWJVTJCHNOYEQA-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H18F6N4O3S2/c22-15-2-1-11(5-14(15)21(25,26)27)13-3-4-28-8-12(13)9-34-18-6-17(24)19(7-16(18)23)36(32,33)31-20-29-10-30-35-20/h1-2,5-7,10,12-13,28H,3-4,8-9H2,(H,29,30,31)/t12-,13-/m1/s1.

What are the key properties of 2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 552.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71559187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).