N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide

C27H27F3N3O3PS — CID 156682580

About N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide

N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 156682580) has the molecular formula C27H27F3N3O3PS and a molecular weight of 561.57 g/mol. Its IUPAC name is N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 156682580
• Molecular Formula: C27H27F3N3O3PS
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.15
• IUPAC Name: N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide
• SMILES: C[C@@H](c1ccc2ccccc2c1)N1CCN([C@@H](C)c2ccc3ccccc3c2)P1(=O)NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C27H27F3N3O3PS/c1-19(23-13-11-21-7-3-5-9-25(21)17-23)32-15-16-33(37(32,34)31-38(35,36)27(28,29)30)20(2)24-14-12-22-8-4-6-10-26(22)18-24/h3-14,17-20H,15-16H2,1-2H3,(H,31,34)/t19-,20-/m0/s1
• InChIKey: MOCWDLINDIXNBA-PMACEKPBSA-N
• XLogP: 6.98
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide (CID 156682580) is N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide is C[C@@H](c1ccc2ccccc2c1)N1CCN([C@@H](C)c2ccc3ccccc3c2)P1(=O)NS(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is MOCWDLINDIXNBA-PMACEKPBSA-N. The full InChI is InChI=1S/C27H27F3N3O3PS/c1-19(23-13-11-21-7-3-5-9-25(21)17-23)32-15-16-33(37(32,34)31-38(35,36)27(28,29)30)20(2)24-14-12-22-8-4-6-10-26(22)18-24/h3-14,17-20H,15-16H2,1-2H3,(H,31,34)/t19-,20-/m0/s1.

What are the key properties of N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide?

N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 561.57 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 156682580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).