5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid

C30H27ClF2NO9PS — CID 69338117

IUPAC5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(CN(Cc3ccc(CP(=O)(OF)OF)c(Cl)c3)S(=O)(=O)c3ccccc3OC)cc2)cc1C(=O)O
InChIInChI=1S/C30H27ClF2NO9PS/c1-40-27-14-13-23(16-25(27)30(35)36)22-10-7-20(8-11-22)17-34(45(38,39)29-6-4-3-5-28(29)41-2)18-21-9-12-24(26(31)15-21)19-44(37,42-32)43-33/h3-16H,17-19H2,1-2H3,(H,35,36)
InChIKeyPSGVZJJQMNLQTJ-UHFFFAOYSA-N
MW682.03 g/mol
LogP7.61
Rot. Bonds14

About 5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid

5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid (PubChem CID 69338117) has the molecular formula C30H27ClF2NO9PS and a molecular weight of 682.03 g/mol. Its IUPAC name is 5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid
PubChem CID69338117
Molecular FormulaC30H27ClF2NO9PS
Molecular Weight682.03 g/mol
Exact Mass681.08
IUPAC Name5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(CN(Cc3ccc(CP(=O)(OF)OF)c(Cl)c3)S(=O)(=O)c3ccccc3OC)cc2)cc1C(=O)O
InChIInChI=1S/C30H27ClF2NO9PS/c1-40-27-14-13-23(16-25(27)30(35)36)22-10-7-20(8-11-22)17-34(45(38,39)29-6-4-3-5-28(29)41-2)18-21-9-12-24(26(31)15-21)19-44(37,42-32)43-33/h3-16H,17-19H2,1-2H3,(H,35,36)
InChIKeyPSGVZJJQMNLQTJ-UHFFFAOYSA-N
XLogP7.61
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.03
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate
CID 69337428
[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite
CID 69337158
5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
CID 58663218
[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663045
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663233
[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663122
N,N-dibenzyl-5-chloro-2-methoxybenzenesulfonamide
CID 1339272
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69337614
[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11606837
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 126393677
N-(3-aminopropyl)-N-benzyl-2-methoxybenzenesulfonamide
CID 120664143
[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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid (CID 69338117) is 5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid is COc1ccc(-c2ccc(CN(Cc3ccc(CP(=O)(OF)OF)c(Cl)c3)S(=O)(=O)c3ccccc3OC)cc2)cc1C(=O)O.
What is the InChIKey of 5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid?
The InChIKey is PSGVZJJQMNLQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2NO9PS/c1-40-27-14-13-23(16-25(27)30(35)36)22-10-7-20(8-11-22)17-34(45(38,39)29-6-4-3-5-28(29)41-2)18-21-9-12-24(26(31)15-21)19-44(37,42-32)43-33/h3-16H,17-19H2,1-2H3,(H,35,36).
What are the key properties of 5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid?
5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid has a molecular weight of 682.03 g/mol, XLogP of 7.61, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 69338117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).