(4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide

C25H23F4N3O5S2 — CID 135193629

About (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135193629) has the molecular formula C25H23F4N3O5S2 and a molecular weight of 585.60 g/mol. Its IUPAC name is (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 135193629
• Molecular Formula: C25H23F4N3O5S2
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.10
• IUPAC Name: (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)CC1
• InChI: InChI=1S/C25H23F4N3O5S2/c26-23-2-1-3-24(30-23)31-39(35,36)17-5-7-20-18(8-11-37-22(20)15-17)19-6-4-16(25(27,28)29)14-21(19)32-9-12-38(33,34)13-10-32/h1-7,14-15,18H,8-13H2,(H,30,31)/t18-/m1/s1
• InChIKey: IIQHTWBDNWASLM-GOSISDBHSA-N
• XLogP: 4.19
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135193629) is (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)CC1.

What is the InChIKey of (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is IIQHTWBDNWASLM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H23F4N3O5S2/c26-23-2-1-3-24(30-23)31-39(35,36)17-5-7-20-18(8-11-37-22(20)15-17)19-6-4-16(25(27,28)29)14-21(19)32-9-12-38(33,34)13-10-32/h1-7,14-15,18H,8-13H2,(H,30,31)/t18-/m1/s1.

What are the key properties of (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?

(4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 585.60 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135193629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).