[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid

C25H28F2N3O6PS — CID 68768747

IUPAC[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid
SMILESO=C(NCCCCc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NS(=O)(=O)c1ccccn1
InChIInChI=1S/C25H28F2N3O6PS/c26-25(27,37(32,33)34)21-14-12-20(13-15-21)18-22(30-38(35,36)23-11-5-7-16-28-23)24(31)29-17-6-4-10-19-8-2-1-3-9-19/h1-3,5,7-9,11-16,22,30H,4,6,10,17-18H2,(H,29,31)(H2,32,33,34)
InChIKeyRSBCLFQWPQUALZ-UHFFFAOYSA-N
MW567.55 g/mol
LogP3.34
Rot. Bonds13

About [difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid

[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid (PubChem CID 68768747) has the molecular formula C25H28F2N3O6PS and a molecular weight of 567.55 g/mol. Its IUPAC name is [difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid
PubChem CID68768747
Molecular FormulaC25H28F2N3O6PS
Molecular Weight567.55 g/mol
Exact Mass567.14
IUPAC Name[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid
SMILESO=C(NCCCCc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NS(=O)(=O)c1ccccn1
InChIInChI=1S/C25H28F2N3O6PS/c26-25(27,37(32,33)34)21-14-12-20(13-15-21)18-22(30-38(35,36)23-11-5-7-16-28-23)24(31)29-17-6-4-10-19-8-2-1-3-9-19/h1-3,5,7-9,11-16,22,30H,4,6,10,17-18H2,(H,29,31)(H2,32,33,34)
InChIKeyRSBCLFQWPQUALZ-UHFFFAOYSA-N
XLogP3.34
TPSA145.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
CID 68764448
difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid
CID 87567653
[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 11577379
[[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 11635751
difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid
CID 87568827
butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid
CID 87567663
3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide
CID 87567662
[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
CID 11533189
[[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 11635829
[4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid
CID 87568398
(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide
CID 173149220
2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid
CID 87707667

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid (CID 68768747) is [difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid is O=C(NCCCCc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NS(=O)(=O)c1ccccn1.
What is the InChIKey of [difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid?
The InChIKey is RSBCLFQWPQUALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N3O6PS/c26-25(27,37(32,33)34)21-14-12-20(13-15-21)18-22(30-38(35,36)23-11-5-7-16-28-23)24(31)29-17-6-4-10-19-8-2-1-3-9-19/h1-3,5,7-9,11-16,22,30H,4,6,10,17-18H2,(H,29,31)(H2,32,33,34).
What are the key properties of [difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid?
[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid has a molecular weight of 567.55 g/mol, XLogP of 3.34, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 68768747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).