[4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid

C26H26F5N2O8PS — CID 87567045

IUPAC[4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid
SMILESO=C(NCCCOc1ccc(OC(F)(F)F)cc1)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H26F5N2O8PS/c27-25(28)42(35,36)41-21-9-7-18(8-10-21)17-23(33-43(37,38)22-5-2-1-3-6-22)24(34)32-15-4-16-39-19-11-13-20(14-12-19)40-26(29,30)31/h1-3,5-14,23,25,33H,4,15-17H2,(H,32,34)(H,35,36)/t23-/m0/s1
InChIKeyNQGILDPZDRLINE-QHCPKHFHSA-N
MW652.53 g/mol
LogP4.85
Rot. Bonds15

About [4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid

[4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid (PubChem CID 87567045) has the molecular formula C26H26F5N2O8PS and a molecular weight of 652.53 g/mol. Its IUPAC name is [4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid
PubChem CID87567045
Molecular FormulaC26H26F5N2O8PS
Molecular Weight652.53 g/mol
Exact Mass652.11
IUPAC Name[4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid
SMILESO=C(NCCCOc1ccc(OC(F)(F)F)cc1)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H26F5N2O8PS/c27-25(28)42(35,36)41-21-9-7-18(8-10-21)17-23(33-43(37,38)22-5-2-1-3-6-22)24(34)32-15-4-16-39-19-11-13-20(14-12-19)40-26(29,30)31/h1-3,5-14,23,25,33H,4,15-17H2,(H,32,34)(H,35,36)/t23-/m0/s1
InChIKeyNQGILDPZDRLINE-QHCPKHFHSA-N
XLogP4.85
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.53
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid
CID 87568827
[4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid
CID 87568398
difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid
CID 87567653
[[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 11635751
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 30167382
2-[(4-fluorophenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43871187
[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
CID 68764448
(2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55935368
difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid
CID 87565567
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide
CID 55431403
(2R)-N-hydroxy-3-phenyl-2-[(4-propoxyphenyl)sulfonylamino]propanamide
CID 86624467
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid?
The IUPAC name of [4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid (CID 87567045) is [4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid.
What is the SMILES notation for [4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid?
The canonical SMILES for [4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid is O=C(NCCCOc1ccc(OC(F)(F)F)cc1)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid?
The InChIKey is NQGILDPZDRLINE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26F5N2O8PS/c27-25(28)42(35,36)41-21-9-7-18(8-10-21)17-23(33-43(37,38)22-5-2-1-3-6-22)24(34)32-15-4-16-39-19-11-13-20(14-12-19)40-26(29,30)31/h1-3,5-14,23,25,33H,4,15-17H2,(H,32,34)(H,35,36)/t23-/m0/s1.
What are the key properties of [4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid?
[4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid has a molecular weight of 652.53 g/mol, XLogP of 4.85, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid is sourced from PubChem (CID 87567045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).