2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide

C28H29F3N2O5S — CID 164621415

About 2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide

2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide (PubChem CID 164621415) has the molecular formula C28H29F3N2O5S and a molecular weight of 562.61 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide
• PubChem CID: 164621415
• Molecular Formula: C28H29F3N2O5S
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.17
• IUPAC Name: 2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide
• SMILES: CC(Oc1ccc2c(c1)N(CCc1ccc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)cc1)CCO2)C(F)(F)F
• InChI: InChI=1S/C28H29F3N2O5S/c1-19(28(29,30)31)38-23-9-12-26-25(18-23)33(15-16-37-26)14-13-20-3-7-22(8-4-20)32-27(34)17-21-5-10-24(11-6-21)39(2,35)36/h3-12,18-19H,13-17H2,1-2H3,(H,32,34)
• InChIKey: QXJJZPBASLTISC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide?

The IUPAC name of 2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide (CID 164621415) is 2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide.

What is the SMILES notation for 2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide?

The canonical SMILES for 2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide is CC(Oc1ccc2c(c1)N(CCc1ccc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)cc1)CCO2)C(F)(F)F.

What is the InChIKey of 2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide?

The InChIKey is QXJJZPBASLTISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O5S/c1-19(28(29,30)31)38-23-9-12-26-25(18-23)33(15-16-37-26)14-13-20-3-7-22(8-4-20)32-27(34)17-21-5-10-24(11-6-21)39(2,35)36/h3-12,18-19H,13-17H2,1-2H3,(H,32,34).

What are the key properties of 2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide?

2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 562.61 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylsulfonylphenyl)-N-[4-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 164621415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).