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

C20H19ClF2N4O3S2 — CID 149434749

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

4-[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]-2,5-difluoro-3-methoxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 149434749) has the molecular formula C20H19ClF2N4O3S2 and a molecular weight of 500.98 g/mol. Its IUPAC name is 4-[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]-2,5-difluoro-3-methoxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]-2,5-difluoro-3-methoxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 149434749
• Molecular Formula: C20H19ClF2N4O3S2
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.06
• IUPAC Name: 4-[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]-2,5-difluoro-3-methoxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: COc1c(F)c(S(=O)(=O)Nc2ncns2)cc(F)c1[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C20H19ClF2N4O3S2/c1-30-19-17(14-9-24-7-6-13(14)11-2-4-12(21)5-3-11)15(22)8-16(18(19)23)32(28,29)27-20-25-10-26-31-20/h2-5,8,10,13-14,24H,6-7,9H2,1H3,(H,25,26,27)/t13-,14+/m0/s1
• InChIKey: MYMYZLPVXXRAIL-UONOGXRCSA-N
• XLogP: 4.14
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]-2,5-difluoro-3-methoxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 149434749) is 4-[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]-2,5-difluoro-3-methoxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

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

The canonical SMILES for 4-[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]-2,5-difluoro-3-methoxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is COc1c(F)c(S(=O)(=O)Nc2ncns2)cc(F)c1[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is MYMYZLPVXXRAIL-UONOGXRCSA-N. The full InChI is InChI=1S/C20H19ClF2N4O3S2/c1-30-19-17(14-9-24-7-6-13(14)11-2-4-12(21)5-3-11)15(22)8-16(18(19)23)32(28,29)27-20-25-10-26-31-20/h2-5,8,10,13-14,24H,6-7,9H2,1H3,(H,25,26,27)/t13-,14+/m0/s1.

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

4-[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]-2,5-difluoro-3-methoxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 500.98 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]-2,5-difluoro-3-methoxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 149434749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).