[4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid

C26H27Cl2F2N2O6PS — CID 87568398

About [4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid

[4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid (PubChem CID 87568398) has the molecular formula C26H27Cl2F2N2O6PS and a molecular weight of 635.45 g/mol. Its IUPAC name is [4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid
• PubChem CID: 87568398
• Molecular Formula: C26H27Cl2F2N2O6PS
• Molecular Weight: 635.45 g/mol
• Exact Mass: 634.07
• IUPAC Name: [4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid
• SMILES: O=C(NCCCCc1ccccc1)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H27Cl2F2N2O6PS/c27-22-14-13-21(17-23(22)28)40(36,37)32-24(25(33)31-15-5-4-8-18-6-2-1-3-7-18)16-19-9-11-20(12-10-19)38-39(34,35)26(29)30/h1-3,6-7,9-14,17,24,26,32H,4-5,8,15-16H2,(H,31,33)(H,34,35)/t24-/m0/s1
• InChIKey: MQLPJCICIMFOEU-DEOSSOPVSA-N
• XLogP: 5.81
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.45
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid?

The IUPAC name of [4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid (CID 87568398) is [4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid.

What is the SMILES notation for [4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid?

The canonical SMILES for [4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid is O=C(NCCCCc1ccccc1)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid?

The InChIKey is MQLPJCICIMFOEU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27Cl2F2N2O6PS/c27-22-14-13-21(17-23(22)28)40(36,37)32-24(25(33)31-15-5-4-8-18-6-2-1-3-7-18)16-19-9-11-20(12-10-19)38-39(34,35)26(29)30/h1-3,6-7,9-14,17,24,26,32H,4-5,8,15-16H2,(H,31,33)(H,34,35)/t24-/m0/s1.

What are the key properties of [4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid?

[4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid has a molecular weight of 635.45 g/mol, XLogP of 5.81, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid is sourced from PubChem (CID 87568398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).