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

C27H31F2N2O6PS — CID 68764448

IUPAC[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)NCCCCc2ccccc2)cc1
InChIInChI=1S/C27H31F2N2O6PS/c1-20-10-16-24(17-11-20)39(36,37)31-25(26(32)30-18-6-5-9-21-7-3-2-4-8-21)19-22-12-14-23(15-13-22)27(28,29)38(33,34)35/h2-4,7-8,10-17,25,31H,5-6,9,18-19H2,1H3,(H,30,32)(H2,33,34,35)
InChIKeyIZKLYYQUFLVISA-UHFFFAOYSA-N
MW580.59 g/mol
LogP4.25
Rot. Bonds13

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

[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid (PubChem CID 68764448) has the molecular formula C27H31F2N2O6PS and a molecular weight of 580.59 g/mol. Its IUPAC name is [difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
PubChem CID68764448
Molecular FormulaC27H31F2N2O6PS
Molecular Weight580.59 g/mol
Exact Mass580.16
IUPAC Name[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)NCCCCc2ccccc2)cc1
InChIInChI=1S/C27H31F2N2O6PS/c1-20-10-16-24(17-11-20)39(36,37)31-25(26(32)30-18-6-5-9-21-7-3-2-4-8-21)19-22-12-14-23(15-13-22)27(28,29)38(33,34)35/h2-4,7-8,10-17,25,31H,5-6,9,18-19H2,1H3,(H,30,32)(H2,33,34,35)
InChIKeyIZKLYYQUFLVISA-UHFFFAOYSA-N
XLogP4.25
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid
CID 68768747
[[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
[[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 11635829
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
[4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid
CID 87568398
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid
CID 87568827
2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide
CID 20967531
(2S)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 41374144
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

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid (CID 68764448) is [difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid is Cc1ccc(S(=O)(=O)NC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)NCCCCc2ccccc2)cc1.
What is the InChIKey of [difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid?
The InChIKey is IZKLYYQUFLVISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N2O6PS/c1-20-10-16-24(17-11-20)39(36,37)31-25(26(32)30-18-6-5-9-21-7-3-2-4-8-21)19-22-12-14-23(15-13-22)27(28,29)38(33,34)35/h2-4,7-8,10-17,25,31H,5-6,9,18-19H2,1H3,(H,30,32)(H2,33,34,35).
What are the key properties of [difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid?
[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid has a molecular weight of 580.59 g/mol, XLogP of 4.25, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 68764448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).