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

C20H18ClF3N4O3S2 — CID 71558883

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

4-[[(3R,4S)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71558883) has the molecular formula C20H18ClF3N4O3S2 and a molecular weight of 518.97 g/mol. Its IUPAC name is 4-[[(3R,4S)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(3R,4S)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 71558883
• Molecular Formula: C20H18ClF3N4O3S2
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.05
• IUPAC Name: 4-[[(3R,4S)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)c(F)c2)cc1F
• InChI: InChI=1S/C20H18ClF3N4O3S2/c21-14-2-1-11(5-15(14)22)13-3-4-25-8-12(13)9-31-18-6-17(24)19(7-16(18)23)33(29,30)28-20-26-10-27-32-20/h1-2,5-7,10,12-13,25H,3-4,8-9H2,(H,26,27,28)/t12-,13-/m1/s1
• InChIKey: VWHRVYJZRBRKQE-CHWSQXEVSA-N
• XLogP: 4.18
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(3R,4S)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71558883) is 4-[[(3R,4S)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

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

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

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

The InChIKey is VWHRVYJZRBRKQE-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H18ClF3N4O3S2/c21-14-2-1-11(5-15(14)22)13-3-4-25-8-12(13)9-31-18-6-17(24)19(7-16(18)23)33(29,30)28-20-26-10-27-32-20/h1-2,5-7,10,12-13,25H,3-4,8-9H2,(H,26,27,28)/t12-,13-/m1/s1.

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

4-[[(3R,4S)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 518.97 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,4S)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71558883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).