[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

C24H25ClF2NO7PS — CID 58663045

IUPAC[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCCOc1ccccc1CN(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)S(=O)(=O)c1ccccc1OC
InChIInChI=1S/C24H25ClF2NO7PS/c1-3-35-21-9-5-4-8-18(21)16-28(37(32,33)23-11-7-6-10-22(23)34-2)15-17-12-13-19(20(25)14-17)24(26,27)36(29,30)31/h4-14H,3,15-16H2,1-2H3,(H2,29,30,31)
InChIKeyRDNHALGUUHODKK-UHFFFAOYSA-N
MW575.95 g/mol
LogP5.37
Rot. Bonds11

About [[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 58663045) has the molecular formula C24H25ClF2NO7PS and a molecular weight of 575.95 g/mol. Its IUPAC name is [[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID58663045
Molecular FormulaC24H25ClF2NO7PS
Molecular Weight575.95 g/mol
Exact Mass575.07
IUPAC Name[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCCOc1ccccc1CN(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)S(=O)(=O)c1ccccc1OC
InChIInChI=1S/C24H25ClF2NO7PS/c1-3-35-21-9-5-4-8-18(21)16-28(37(32,33)23-11-7-6-10-22(23)34-2)15-17-12-13-19(20(25)14-17)24(26,27)36(29,30)31/h4-14H,3,15-16H2,1-2H3,(H2,29,30,31)
InChIKeyRDNHALGUUHODKK-UHFFFAOYSA-N
XLogP5.37
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.95
LogP ≤ 55.37
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

[[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-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663122
[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11606837
[[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde
CID 143170510
5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
CID 58663218
2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide
CID 86605700
5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid
CID 69338117
N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 87789135
[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite
CID 69337158
[[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11563595
methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate
CID 69337428

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 58663045) is [[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is CCOc1ccccc1CN(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)S(=O)(=O)c1ccccc1OC.
What is the InChIKey of [[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is RDNHALGUUHODKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2NO7PS/c1-3-35-21-9-5-4-8-18(21)16-28(37(32,33)23-11-7-6-10-22(23)34-2)15-17-12-13-19(20(25)14-17)24(26,27)36(29,30)31/h4-14H,3,15-16H2,1-2H3,(H2,29,30,31).
What are the key properties of [[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 575.95 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 58663045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).