4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide

C25H26ClF3N4O3S2 — CID 118425458

About 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide

4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide (PubChem CID 118425458) has the molecular formula C25H26ClF3N4O3S2 and a molecular weight of 587.09 g/mol. Its IUPAC name is 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide.

Molecular Properties

• Compound Name: 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
• PubChem CID: 118425458
• Molecular Formula: C25H26ClF3N4O3S2
• Molecular Weight: 587.09 g/mol
• Exact Mass: 586.11
• IUPAC Name: 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
• SMILES: CC1(C)CC(c2ccc(C(F)(F)F)cc2C2CCN(Cl)CC2)c2ccc(S(=O)(=O)Nc3ncns3)cc2O1
• InChI: InChI=1S/C25H26ClF3N4O3S2/c1-24(2)13-21(18-5-3-16(25(27,28)29)11-20(18)15-7-9-33(26)10-8-15)19-6-4-17(12-22(19)36-24)38(34,35)32-23-30-14-31-37-23/h3-6,11-12,14-15,21H,7-10,13H2,1-2H3,(H,30,31,32)
• InChIKey: SDWGYDITBFKONW-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.09
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?

The IUPAC name of 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide (CID 118425458) is 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide.

What is the SMILES notation for 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?

The canonical SMILES for 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide is CC1(C)CC(c2ccc(C(F)(F)F)cc2C2CCN(Cl)CC2)c2ccc(S(=O)(=O)Nc3ncns3)cc2O1.

What is the InChIKey of 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?

The InChIKey is SDWGYDITBFKONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O3S2/c1-24(2)13-21(18-5-3-16(25(27,28)29)11-20(18)15-7-9-33(26)10-8-15)19-6-4-17(12-22(19)36-24)38(34,35)32-23-30-14-31-37-23/h3-6,11-12,14-15,21H,7-10,13H2,1-2H3,(H,30,31,32).

What are the key properties of 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?

4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide has a molecular weight of 587.09 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 118425458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).