[[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

C29H24ClF2N2O7PS2 — CID 58663146

IUPAC[[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)Cc3ccc(C(F)(F)P(=O)(O)O)c(Cl)c3)cc2)c1
InChIInChI=1S/C29H24ClF2N2O7PS2/c1-43(38,39)26-4-2-3-24(16-26)23-10-12-25(13-11-23)44(40,41)34(18-21-7-5-20(17-33)6-8-21)19-22-9-14-27(28(30)15-22)29(31,32)42(35,36)37/h2-16H,18-19H2,1H3,(H2,35,36,37)
InChIKeyCNZAMWMPIBQSOZ-UHFFFAOYSA-N
MW681.08 g/mol
LogP5.90
Rot. Bonds10

About [[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 58663146) has the molecular formula C29H24ClF2N2O7PS2 and a molecular weight of 681.08 g/mol. Its IUPAC name is [[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID58663146
Molecular FormulaC29H24ClF2N2O7PS2
Molecular Weight681.08 g/mol
Exact Mass680.04
IUPAC Name[[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)Cc3ccc(C(F)(F)P(=O)(O)O)c(Cl)c3)cc2)c1
InChIInChI=1S/C29H24ClF2N2O7PS2/c1-43(38,39)26-4-2-3-24(16-26)23-10-12-25(13-11-23)44(40,41)34(18-21-7-5-20(17-33)6-8-21)19-22-9-14-27(28(30)15-22)29(31,32)42(35,36)37/h2-16H,18-19H2,1H3,(H2,35,36,37)
InChIKeyCNZAMWMPIBQSOZ-UHFFFAOYSA-N
XLogP5.90
TPSA152.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.08
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid
CID 162603716
[[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663154
N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide
CID 143170647
[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11606837
[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663045
3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid
CID 11571150
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11498230
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
CID 150196264
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663233
2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide
CID 123973171
[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
N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide
CID 71622395

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 58663146) is [[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is CS(=O)(=O)c1cccc(-c2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)Cc3ccc(C(F)(F)P(=O)(O)O)c(Cl)c3)cc2)c1.
What is the InChIKey of [[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is CNZAMWMPIBQSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF2N2O7PS2/c1-43(38,39)26-4-2-3-24(16-26)23-10-12-25(13-11-23)44(40,41)34(18-21-7-5-20(17-33)6-8-21)19-22-9-14-27(28(30)15-22)29(31,32)42(35,36)37/h2-16H,18-19H2,1H3,(H2,35,36,37).
What are the key properties of [[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 681.08 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 58663146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).