4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C24H23ClF3N3O4S2 — CID 129141474

About 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 129141474) has the molecular formula C24H23ClF3N3O4S2 and a molecular weight of 574.05 g/mol. Its IUPAC name is 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 129141474
• Molecular Formula: C24H23ClF3N3O4S2
• Molecular Weight: 574.05 g/mol
• Exact Mass: 573.08
• IUPAC Name: 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2Oc1ccc(C(F)(F)F)cc1C1CCN(Cl)CC1
• InChI: InChI=1S/C24H23ClF3N3O4S2/c25-31-9-5-15(6-10-31)19-13-16(24(26,27)28)1-4-20(19)35-21-7-11-34-22-14-17(2-3-18(21)22)37(32,33)30-23-29-8-12-36-23/h1-4,8,12-15,21H,5-7,9-11H2,(H,29,30)
• InChIKey: VOJUXJYHWGVHJU-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.05
LogP ≤ 5	6.20
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)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 129141474) is 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2Oc1ccc(C(F)(F)F)cc1C1CCN(Cl)CC1.

What is the InChIKey of 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is VOJUXJYHWGVHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O4S2/c25-31-9-5-15(6-10-31)19-13-16(24(26,27)28)1-4-20(19)35-21-7-11-34-22-14-17(2-3-18(21)22)37(32,33)30-23-29-8-12-36-23/h1-4,8,12-15,21H,5-7,9-11H2,(H,29,30).

What are the key properties of 4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 574.05 g/mol, XLogP of 6.20, 6 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)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 129141474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).