[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C28H28FN3O7S — CID 98415962

About [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 98415962) has the molecular formula C28H28FN3O7S and a molecular weight of 569.61 g/mol. Its IUPAC name is [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
• PubChem CID: 98415962
• Molecular Formula: C28H28FN3O7S
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.16
• IUPAC Name: [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
• SMILES: C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1
• InChI: InChI=1S/C28H28FN3O7S/c1-19(20-7-3-2-4-8-20)30-27(34)22-9-5-6-10-24(22)31-26(33)18-39-28(35)21-11-12-23(29)25(17-21)40(36,37)32-13-15-38-16-14-32/h2-12,17,19H,13-16,18H2,1H3,(H,30,34)(H,31,33)/t19-/m0/s1
• InChIKey: UCFIBUQKGJBNRX-IBGZPJMESA-N
• XLogP: 3.13
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?

The IUPAC name of [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 98415962) is [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

What is the SMILES notation for [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?

The canonical SMILES for [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1.

What is the InChIKey of [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?

The InChIKey is UCFIBUQKGJBNRX-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28FN3O7S/c1-19(20-7-3-2-4-8-20)30-27(34)22-9-5-6-10-24(22)31-26(33)18-39-28(35)21-11-12-23(29)25(17-21)40(36,37)32-13-15-38-16-14-32/h2-12,17,19H,13-16,18H2,1H3,(H,30,34)(H,31,33)/t19-/m0/s1.

What are the key properties of [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?

[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 569.61 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 98415962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).