2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide

C26H28ClF2N2O6PS — CID 86605700

IUPAC2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(N)=O)cc1Cl
InChIInChI=1S/C26H28ClF2N2O6PS/c1-3-36-38(33,37-4-2)26(28,29)22-15-14-20(16-23(22)27)18-31(17-19-10-6-5-7-11-19)39(34,35)24-13-9-8-12-21(24)25(30)32/h5-16H,3-4,17-18H2,1-2H3,(H2,30,32)
InChIKeyZABKOJKORBPVKZ-UHFFFAOYSA-N
MW601.01 g/mol
LogP6.15
Rot. Bonds13

About 2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide

2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide (PubChem CID 86605700) has the molecular formula C26H28ClF2N2O6PS and a molecular weight of 601.01 g/mol. Its IUPAC name is 2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide.

Molecular Properties

Compound Name2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide
PubChem CID86605700
Molecular FormulaC26H28ClF2N2O6PS
Molecular Weight601.01 g/mol
Exact Mass600.11
IUPAC Name2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(N)=O)cc1Cl
InChIInChI=1S/C26H28ClF2N2O6PS/c1-3-36-38(33,37-4-2)26(28,29)22-15-14-20(16-23(22)27)18-31(17-19-10-6-5-7-11-19)39(34,35)24-13-9-8-12-21(24)25(30)32/h5-16H,3-4,17-18H2,1-2H3,(H2,30,32)
InChIKeyZABKOJKORBPVKZ-UHFFFAOYSA-N
XLogP6.15
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.01
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663045
butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid
CID 87789696
N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide
CID 86605689
[[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
[[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11563595
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69337614
N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 87789135
[[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
[[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663146
2-(trifluoromethylsulfonyl)benzamide
CID 91145939
5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid
CID 69338117

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide?
The IUPAC name of 2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide (CID 86605700) is 2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide.
What is the SMILES notation for 2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide?
The canonical SMILES for 2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide is CCOP(=O)(OCC)C(F)(F)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(N)=O)cc1Cl.
What is the InChIKey of 2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide?
The InChIKey is ZABKOJKORBPVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N2O6PS/c1-3-36-38(33,37-4-2)26(28,29)22-15-14-20(16-23(22)27)18-31(17-19-10-6-5-7-11-19)39(34,35)24-13-9-8-12-21(24)25(30)32/h5-16H,3-4,17-18H2,1-2H3,(H2,30,32).
What are the key properties of 2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide?
2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide has a molecular weight of 601.01 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide is sourced from PubChem (CID 86605700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).