[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

C23H20BrF2N2O6PS — CID 11606837

IUPAC[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1ccccc1S(=O)(=O)N(Cc1ccc(C#N)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C23H20BrF2N2O6PS/c1-34-21-4-2-3-5-22(21)36(32,33)28(14-17-8-6-16(13-27)7-9-17)15-18-10-11-19(20(24)12-18)23(25,26)35(29,30)31/h2-12H,14-15H2,1H3,(H2,29,30,31)
InChIKeyPXGWGJFBPNVTOW-UHFFFAOYSA-N
MW601.36 g/mol
LogP4.95
Rot. Bonds9

About [[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11606837) has the molecular formula C23H20BrF2N2O6PS and a molecular weight of 601.36 g/mol. Its IUPAC name is [[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11606837
Molecular FormulaC23H20BrF2N2O6PS
Molecular Weight601.36 g/mol
Exact Mass599.99
IUPAC Name[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1ccccc1S(=O)(=O)N(Cc1ccc(C#N)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C23H20BrF2N2O6PS/c1-34-21-4-2-3-5-22(21)36(32,33)28(14-17-8-6-16(13-27)7-9-17)15-18-10-11-19(20(24)12-18)23(25,26)35(29,30)31/h2-12H,14-15H2,1H3,(H2,29,30,31)
InChIKeyPXGWGJFBPNVTOW-UHFFFAOYSA-N
XLogP4.95
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.36
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
CID 58663218
[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663045
[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663122
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663233
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69337614
[[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663146
[[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 58663197
[2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium
CID 123254824
[1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid
CID 143170583
[[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69464597
[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 24861674
3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid
CID 11571150

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11606837) is [[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is COc1ccccc1S(=O)(=O)N(Cc1ccc(C#N)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is PXGWGJFBPNVTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF2N2O6PS/c1-34-21-4-2-3-5-22(21)36(32,33)28(14-17-8-6-16(13-27)7-9-17)15-18-10-11-19(20(24)12-18)23(25,26)35(29,30)31/h2-12H,14-15H2,1H3,(H2,29,30,31).
What are the key properties of [[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 601.36 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11606837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).