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

C21H21ClF2N4O3S2 — CID 71557789

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

4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71557789) has the molecular formula C21H21ClF2N4O3S2 and a molecular weight of 515.01 g/mol. Its IUPAC name is 4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 71557789
• Molecular Formula: C21H21ClF2N4O3S2
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.07
• IUPAC Name: 4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
• InChI: InChI=1S/C21H21ClF2N4O3S2/c1-28-7-6-16(13-2-4-15(22)5-3-13)14(10-28)11-31-19-8-18(24)20(9-17(19)23)33(29,30)27-21-25-12-26-32-21/h2-5,8-9,12,14,16H,6-7,10-11H2,1H3,(H,25,26,27)/t14-,16-/m1/s1
• InChIKey: LDZNFFGWKHAEMM-GDBMZVCRSA-N
• XLogP: 4.38
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71557789) is 4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-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-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1.

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

The InChIKey is LDZNFFGWKHAEMM-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H21ClF2N4O3S2/c1-28-7-6-16(13-2-4-15(22)5-3-13)14(10-28)11-31-19-8-18(24)20(9-17(19)23)33(29,30)27-21-25-12-26-32-21/h2-5,8-9,12,14,16H,6-7,10-11H2,1H3,(H,25,26,27)/t14-,16-/m1/s1.

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

4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 515.01 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71557789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).