methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate

C31H29ClF2NO8PS — CID 69337428

IUPACmethyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(-c2ccc(CN(Cc3ccc(CP(=O)(OF)OF)c(Cl)c3)S(=O)(=O)c3ccccc3OC)cc2)c1
InChIInChI=1S/C31H29ClF2NO8PS/c1-40-29-8-3-4-9-30(29)45(38,39)35(20-24-12-15-27(28(32)17-24)21-44(37,42-33)43-34)19-22-10-13-25(14-11-22)26-7-5-6-23(16-26)18-31(36)41-2/h3-17H,18-21H2,1-2H3
InChIKeyALZLUXSXGSXCIL-UHFFFAOYSA-N
MW680.06 g/mol
LogP7.62
Rot. Bonds14

About methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate

methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate (PubChem CID 69337428) has the molecular formula C31H29ClF2NO8PS and a molecular weight of 680.06 g/mol. Its IUPAC name is methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate
PubChem CID69337428
Molecular FormulaC31H29ClF2NO8PS
Molecular Weight680.06 g/mol
Exact Mass679.10
IUPAC Namemethyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(-c2ccc(CN(Cc3ccc(CP(=O)(OF)OF)c(Cl)c3)S(=O)(=O)c3ccccc3OC)cc2)c1
InChIInChI=1S/C31H29ClF2NO8PS/c1-40-29-8-3-4-9-30(29)45(38,39)35(20-24-12-15-27(28(32)17-24)21-44(37,42-33)43-34)19-22-10-13-25(14-11-22)26-7-5-6-23(16-26)18-31(36)41-2/h3-17H,18-21H2,1-2H3
InChIKeyALZLUXSXGSXCIL-UHFFFAOYSA-N
XLogP7.62
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.06
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate with MolForge

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Related Compounds

5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid
CID 69338117
[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite
CID 69337158
[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663045
5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
CID 58663218
[[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
N-benzyl-3,5-dichloro-2-hydroxy-N-[(3-phenylphenyl)methyl]benzenesulfonamide
CID 146545797
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69337614
[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid
CID 66616761
methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate
CID 59219009
[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
N,N-dibenzyl-5-chloro-2-methoxybenzenesulfonamide
CID 1339272

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate (CID 69337428) is methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate is COC(=O)Cc1cccc(-c2ccc(CN(Cc3ccc(CP(=O)(OF)OF)c(Cl)c3)S(=O)(=O)c3ccccc3OC)cc2)c1.
What is the InChIKey of methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate?
The InChIKey is ALZLUXSXGSXCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2NO8PS/c1-40-29-8-3-4-9-30(29)45(38,39)35(20-24-12-15-27(28(32)17-24)21-44(37,42-33)43-34)19-22-10-13-25(14-11-22)26-7-5-6-23(16-26)18-31(36)41-2/h3-17H,18-21H2,1-2H3.
What are the key properties of methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate?
methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate has a molecular weight of 680.06 g/mol, XLogP of 7.62, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate is sourced from PubChem (CID 69337428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).