(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H23F3N2O5S — CID 123585117

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123585117) has the molecular formula C22H23F3N2O5S and a molecular weight of 484.50 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123585117
• Molecular Formula: C22H23F3N2O5S
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.13
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C3CC3)c1)CCO2)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O5S/c1-21(2,22(23,24)25)32-20(28)26-16-8-9-19-18(13-16)27(10-11-31-19)33(29,30)17-5-3-4-15(12-17)14-6-7-14/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3,(H,26,28)
• InChIKey: XGIMUTQBOAJXGL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123585117) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C3CC3)c1)CCO2)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is XGIMUTQBOAJXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O5S/c1-21(2,22(23,24)25)32-20(28)26-16-8-9-19-18(13-16)27(10-11-31-19)33(29,30)17-5-3-4-15(12-17)14-6-7-14/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3,(H,26,28).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 484.50 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123585117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).