[(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C21H18F7N3O6S — CID 122614938

About [(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122614938) has the molecular formula C21H18F7N3O6S and a molecular weight of 573.44 g/mol. Its IUPAC name is [(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 122614938
• Molecular Formula: C21H18F7N3O6S
• Molecular Weight: 573.44 g/mol
• Exact Mass: 573.08
• IUPAC Name: [(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: CC(C)(N(C(=O)O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](C(N)=O)O2)C(F)(F)F
• InChI: InChI=1S/C21H18F7N3O6S/c1-19(2,21(26,27)28)31(18(33)34)10-3-6-15-14(7-10)30(9-16(37-15)17(29)32)38(35,36)11-4-5-13(22)12(8-11)20(23,24)25/h3-8,16H,9H2,1-2H3,(H2,29,32)(H,33,34)/t16-/m1/s1
• InChIKey: ZFUALFMFDXHUAF-MRXNPFEDSA-N
• XLogP: 4.11
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.44
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122614938) is [(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CC(C)(N(C(=O)O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](C(N)=O)O2)C(F)(F)F.

What is the InChIKey of [(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is ZFUALFMFDXHUAF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18F7N3O6S/c1-19(2,21(26,27)28)31(18(33)34)10-3-6-15-14(7-10)30(9-16(37-15)17(29)32)38(35,36)11-4-5-13(22)12(8-11)20(23,24)25/h3-8,16H,9H2,1-2H3,(H2,29,32)(H,33,34)/t16-/m1/s1.

What are the key properties of [(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 573.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-carbamoyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122614938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).