(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C25H26ClF4NO6S — CID 161258070

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 161258070) has the molecular formula C25H26ClF4NO6S and a molecular weight of 580.00 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 161258070
• Molecular Formula: C25H26ClF4NO6S
• Molecular Weight: 580.00 g/mol
• Exact Mass: 579.11
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CC(=O)C[C@@H](C)C1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(CC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C25H26ClF4NO6S/c1-14(9-15(2)32)22-13-31(38(34,35)17-6-7-19(27)18(26)12-17)20-10-16(5-8-21(20)36-22)11-23(33)37-24(3,4)25(28,29)30/h5-8,10,12,14,22H,9,11,13H2,1-4H3/t14-,22?/m1/s1
• InChIKey: MZPZNACOISJYIQ-HNNQXCQYSA-N
• XLogP: 5.48
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.00
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 161258070) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(=O)C[C@@H](C)C1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(CC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is MZPZNACOISJYIQ-HNNQXCQYSA-N. The full InChI is InChI=1S/C25H26ClF4NO6S/c1-14(9-15(2)32)22-13-31(38(34,35)17-6-7-19(27)18(26)12-17)20-10-16(5-8-21(20)36-22)11-23(33)37-24(3,4)25(28,29)30/h5-8,10,12,14,22H,9,11,13H2,1-4H3/t14-,22?/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 580.00 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 161258070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).