[[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid

C33H26F2N3O5PS — CID 162603716

IUPAC[[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid
SMILESC=Nc1cc(CN(Cc2ccc(-c3cccc(C#N)c3)cc2)S(=O)(=O)c2ccc3ccccc3c2)ccc1C(F)(F)P(=O)(O)O
InChIInChI=1S/C33H26F2N3O5PS/c1-37-32-18-25(11-16-31(32)33(34,35)44(39,40)41)22-38(45(42,43)30-15-14-26-6-2-3-7-29(26)19-30)21-23-9-12-27(13-10-23)28-8-4-5-24(17-28)20-36/h2-19H,1,21-22H2,(H2,39,40,41)
InChIKeyUGALJPDXXCKQPZ-UHFFFAOYSA-N
MW645.62 g/mol
LogP7.33
Rot. Bonds10

About [[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid

[[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 162603716) has the molecular formula C33H26F2N3O5PS and a molecular weight of 645.62 g/mol. Its IUPAC name is [[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid
PubChem CID162603716
Molecular FormulaC33H26F2N3O5PS
Molecular Weight645.62 g/mol
Exact Mass645.13
IUPAC Name[[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid
SMILESC=Nc1cc(CN(Cc2ccc(-c3cccc(C#N)c3)cc2)S(=O)(=O)c2ccc3ccccc3c2)ccc1C(F)(F)P(=O)(O)O
InChIInChI=1S/C33H26F2N3O5PS/c1-37-32-18-25(11-16-31(32)33(34,35)44(39,40)41)22-38(45(42,43)30-15-14-26-6-2-3-7-29(26)19-30)21-23-9-12-27(13-10-23)28-8-4-5-24(17-28)20-36/h2-19H,1,21-22H2,(H2,39,40,41)
InChIKeyUGALJPDXXCKQPZ-UHFFFAOYSA-N
XLogP7.33
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.62
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663146
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
N-benzyl-3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 3252921
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11498230
[[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'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 142425048
N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 60600410
[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
2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380860
N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
CID 72736359
5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
CID 58663218

Frequently Asked Questions

What is the IUPAC name of [[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid (CID 162603716) is [[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid is C=Nc1cc(CN(Cc2ccc(-c3cccc(C#N)c3)cc2)S(=O)(=O)c2ccc3ccccc3c2)ccc1C(F)(F)P(=O)(O)O.
What is the InChIKey of [[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is UGALJPDXXCKQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N3O5PS/c1-37-32-18-25(11-16-31(32)33(34,35)44(39,40)41)22-38(45(42,43)30-15-14-26-6-2-3-7-29(26)19-30)21-23-9-12-27(13-10-23)28-8-4-5-24(17-28)20-36/h2-19H,1,21-22H2,(H2,39,40,41).
What are the key properties of [[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid?
[[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 645.62 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[[4-(3-cyanophenyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]methyl]-2-(methylideneamino)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 162603716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).