(4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C24H22F4N4O5S2 — CID 126668734

About (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668734) has the molecular formula C24H22F4N4O5S2 and a molecular weight of 586.59 g/mol. Its IUPAC name is (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-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-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 126668734
• Molecular Formula: C24H22F4N4O5S2
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.10
• IUPAC Name: (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncc(F)cn4)ccc32)CC1
• InChI: InChI=1S/C24H22F4N4O5S2/c25-16-13-29-23(30-14-16)31-39(35,36)17-2-4-20-18(5-8-37-22(20)12-17)19-3-1-15(24(26,27)28)11-21(19)32-6-9-38(33,34)10-7-32/h1-4,11-14,18H,5-10H2,(H,29,30,31)/t18-/m1/s1
• InChIKey: QSZUHEIVPGIQTG-GOSISDBHSA-N
• XLogP: 3.58
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-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-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668734) is (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-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-(5-fluoropyrimidin-2-yl)-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-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncc(F)cn4)ccc32)CC1.

What is the InChIKey of (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is QSZUHEIVPGIQTG-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22F4N4O5S2/c25-16-13-29-23(30-14-16)31-39(35,36)17-2-4-20-18(5-8-37-22(20)12-17)19-3-1-15(24(26,27)28)11-21(19)32-6-9-38(33,34)10-7-32/h1-4,11-14,18H,5-10H2,(H,29,30,31)/t18-/m1/s1.

What are the key properties of (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

(4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 586.59 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).