2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

C94H76Br2Cl6F11N5O27P4S5 — CID 159804644

IUPAC2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccc(CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2Cl)cc1Br.O=C(O)c1ccc(CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2Cl)cc1Br.O=C(O)c1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)cc1.O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)S(=O)(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H25F4NO8P2S.C23H21F4NO10P2S.C22H15BrCl3F3N2O5S2.C21H15BrCl3NO4S/c29-27(30,42(34,35)36)23-14-10-20(11-15-23)18-33(19-21-12-16-24(17-13-21)28(31,32)43(37,38)39)44(40,41)26-9-5-4-8-25(26)22-6-2-1-3-7-22;24-22(25,39(31,32)33)17-9-5-15(6-10-17)13-28(41(37,38)20-4-2-1-3-19(20)21(29)30)14-16-7-11-18(12-8-16)23(26,27)40(34,35)36;23-16-9-13(5-7-15(16)21(32)30-38(35,36)22(27,28)29)11-31(12-14-6-8-17(24)19(26)10-14)37(33,34)20-4-2-1-3-18(20)25;22-16-9-13(5-7-15(16)21(27)28)11-26(12-14-6-8-17(23)19(25)10-14)31(29,30)20-4-2-1-3-18(20)24/h1-17H,18-19H2,(H2,34,35,36)(H2,37,38,39);1-12H,13-14H2,(H,29,30)(H2,31,32,33)(H2,34,35,36);1-10H,11-12H2,(H,30,32);1-10H,11-12H2,(H,27,28)
InChIKeyNKFTXDWIROIKIQ-UHFFFAOYSA-N
MW2573.38 g/mol
LogP23.31
Rot. Bonds37

About 2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 159804644) has the molecular formula C94H76Br2Cl6F11N5O27P4S5 and a molecular weight of 2573.38 g/mol. Its IUPAC name is 2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID159804644
Molecular FormulaC94H76Br2Cl6F11N5O27P4S5
Molecular Weight2573.38 g/mol
Exact Mass2566.86
IUPAC Name2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccc(CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2Cl)cc1Br.O=C(O)c1ccc(CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2Cl)cc1Br.O=C(O)c1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)cc1.O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)S(=O)(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H25F4NO8P2S.C23H21F4NO10P2S.C22H15BrCl3F3N2O5S2.C21H15BrCl3NO4S/c29-27(30,42(34,35)36)23-14-10-20(11-15-23)18-33(19-21-12-16-24(17-13-21)28(31,32)43(37,38)39)44(40,41)26-9-5-4-8-25(26)22-6-2-1-3-7-22;24-22(25,39(31,32)33)17-9-5-15(6-10-17)13-28(41(37,38)20-4-2-1-3-19(20)21(29)30)14-16-7-11-18(12-8-16)23(26,27)40(34,35)36;23-16-9-13(5-7-15(16)21(32)30-38(35,36)22(27,28)29)11-31(12-14-6-8-17(24)19(26)10-14)37(33,34)20-4-2-1-3-18(20)25;22-16-9-13(5-7-15(16)21(27)28)11-26(12-14-6-8-17(23)19(25)10-14)31(29,30)20-4-2-1-3-18(20)24/h1-17H,18-19H2,(H2,34,35,36)(H2,37,38,39);1-12H,13-14H2,(H,29,30)(H2,31,32,33)(H2,34,35,36);1-10H,11-12H2,(H,30,32);1-10H,11-12H2,(H,27,28)
InChIKeyNKFTXDWIROIKIQ-UHFFFAOYSA-N
XLogP23.31
TPSA517.48 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002573.38
LogP ≤ 523.31
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

[[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11563595
3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid
CID 11571150
4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid
CID 11599568
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
2-[[6-[[(4-tert-butylphenyl)methyl-(2-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 155532594
butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid
CID 87789696
5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid
CID 69338117
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527410
2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 126012783
[[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-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid
CID 139944047

Frequently Asked Questions

What is the IUPAC name of 2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of 2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 159804644) is 2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for 2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for 2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is O=C(NS(=O)(=O)C(F)(F)F)c1ccc(CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2Cl)cc1Br.O=C(O)c1ccc(CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2Cl)cc1Br.O=C(O)c1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)cc1.O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)S(=O)(=O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is NKFTXDWIROIKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4NO8P2S.C23H21F4NO10P2S.C22H15BrCl3F3N2O5S2.C21H15BrCl3NO4S/c29-27(30,42(34,35)36)23-14-10-20(11-15-23)18-33(19-21-12-16-24(17-13-21)28(31,32)43(37,38)39)44(40,41)26-9-5-4-8-25(26)22-6-2-1-3-7-22;24-22(25,39(31,32)33)17-9-5-15(6-10-17)13-28(41(37,38)20-4-2-1-3-19(20)21(29)30)14-16-7-11-18(12-8-16)23(26,27)40(34,35)36;23-16-9-13(5-7-15(16)21(32)30-38(35,36)22(27,28)29)11-31(12-14-6-8-17(24)19(26)10-14)37(33,34)20-4-2-1-3-18(20)25;22-16-9-13(5-7-15(16)21(27)28)11-26(12-14-6-8-17(23)19(25)10-14)31(29,30)20-4-2-1-3-18(20)24/h1-17H,18-19H2,(H2,34,35,36)(H2,37,38,39);1-12H,13-14H2,(H,29,30)(H2,31,32,33)(H2,34,35,36);1-10H,11-12H2,(H,30,32);1-10H,11-12H2,(H,27,28).
What are the key properties of 2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 2573.38 g/mol, XLogP of 23.31, 37 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]sulfamoyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]benzoic acid;2-bromo-4-[[(2-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-N-(trifluoromethylsulfonyl)benzamide;[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(2-phenylphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 159804644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).