[[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

C28H31BrF2NO10PS2 — CID 58663197

IUPAC[[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCOc1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)OCOC(=O)C(C)(C)C)c(Br)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H31BrF2NO10PS2/c1-27(2,3)26(33)41-18-42-43(34,35)28(30,31)22-15-10-19(16-23(22)29)17-32(20-11-13-21(14-12-20)44(5,36)37)45(38,39)25-9-7-6-8-24(25)40-4/h6-16H,17-18H2,1-5H3,(H,34,35)
InChIKeyATVUPEXWOBOMFZ-UHFFFAOYSA-N
MW754.56 g/mol
LogP6.05
Rot. Bonds12

About [[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

[[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 58663197) has the molecular formula C28H31BrF2NO10PS2 and a molecular weight of 754.56 g/mol. Its IUPAC name is [[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
PubChem CID58663197
Molecular FormulaC28H31BrF2NO10PS2
Molecular Weight754.56 g/mol
Exact Mass753.03
IUPAC Name[[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCOc1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)OCOC(=O)C(C)(C)C)c(Br)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H31BrF2NO10PS2/c1-27(2,3)26(33)41-18-42-43(34,35)28(30,31)22-15-10-19(16-23(22)29)17-32(20-11-13-21(14-12-20)44(5,36)37)45(38,39)25-9-7-6-8-24(25)40-4/h6-16H,17-18H2,1-5H3,(H,34,35)
InChIKeyATVUPEXWOBOMFZ-UHFFFAOYSA-N
XLogP6.05
TPSA153.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 59893427
[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11606837
5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
CID 58663218
[[2-bromo-4-[(N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11657416
N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 46022510
[[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11513179
[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663045
N-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 162650214
N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
CID 42841963
[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663122
2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide
CID 9055831
[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 24861674

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The IUPAC name of [[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 58663197) is [[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.
What is the SMILES notation for [[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The canonical SMILES for [[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is COc1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)OCOC(=O)C(C)(C)C)c(Br)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The InChIKey is ATVUPEXWOBOMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrF2NO10PS2/c1-27(2,3)26(33)41-18-42-43(34,35)28(30,31)22-15-10-19(16-23(22)29)17-32(20-11-13-21(14-12-20)44(5,36)37)45(38,39)25-9-7-6-8-24(25)40-4/h6-16H,17-18H2,1-5H3,(H,34,35).
What are the key properties of [[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
[[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 754.56 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 58663197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).