[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

C23H23F4NO9P2S — CID 11498230

IUPAC[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1cccc(S(=O)(=O)N(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c1
InChIInChI=1S/C23H23F4NO9P2S/c1-37-20-3-2-4-21(13-20)40(35,36)28(14-16-5-9-18(10-6-16)22(24,25)38(29,30)31)15-17-7-11-19(12-8-17)23(26,27)39(32,33)34/h2-13H,14-15H2,1H3,(H2,29,30,31)(H2,32,33,34)
InChIKeyVLZMKOYEAGAPMN-UHFFFAOYSA-N
MW627.44 g/mol
LogP4.54
Rot. Bonds11

About [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11498230) has the molecular formula C23H23F4NO9P2S and a molecular weight of 627.44 g/mol. Its IUPAC name is [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11498230
Molecular FormulaC23H23F4NO9P2S
Molecular Weight627.44 g/mol
Exact Mass627.05
IUPAC Name[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1cccc(S(=O)(=O)N(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c1
InChIInChI=1S/C23H23F4NO9P2S/c1-37-20-3-2-4-21(13-20)40(35,36)28(14-16-5-9-18(10-6-16)22(24,25)38(29,30)31)15-17-7-11-19(12-8-17)23(26,27)39(32,33)34/h2-13H,14-15H2,1H3,(H2,29,30,31)(H2,32,33,34)
InChIKeyVLZMKOYEAGAPMN-UHFFFAOYSA-N
XLogP4.54
TPSA161.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.44
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11563595
3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 131936762
N-[(4-fluorophenyl)methyl]-3-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 42841956
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 141361157
4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
CID 25207453
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 158780059
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 107483531
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-(3-methoxyphenyl)acetamide
CID 126011407
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809

Frequently Asked Questions

What is the IUPAC name of [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11498230) is [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is COc1cccc(S(=O)(=O)N(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c1.
What is the InChIKey of [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is VLZMKOYEAGAPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO9P2S/c1-37-20-3-2-4-21(13-20)40(35,36)28(14-16-5-9-18(10-6-16)22(24,25)38(29,30)31)15-17-7-11-19(12-8-17)23(26,27)39(32,33)34/h2-13H,14-15H2,1H3,(H2,29,30,31)(H2,32,33,34).
What are the key properties of [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 627.44 g/mol, XLogP of 4.54, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11498230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).