3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid

C24H21BrCl2F2NO7PS — CID 11571150

IUPAC3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C24H21BrCl2F2NO7PS/c25-20-11-16(3-8-19(20)24(28,29)38(33,34)35)13-30(14-17-4-9-21(26)22(27)12-17)39(36,37)18-6-1-15(2-7-18)5-10-23(31)32/h1-4,6-9,11-12H,5,10,13-14H2,(H,31,32)(H2,33,34,35)
InChIKeyXHNNVCWDPWRJDL-UHFFFAOYSA-N
MW687.28 g/mol
LogP6.39
Rot. Bonds11

About 3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid

3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid (PubChem CID 11571150) has the molecular formula C24H21BrCl2F2NO7PS and a molecular weight of 687.28 g/mol. Its IUPAC name is 3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid
PubChem CID11571150
Molecular FormulaC24H21BrCl2F2NO7PS
Molecular Weight687.28 g/mol
Exact Mass684.93
IUPAC Name3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C24H21BrCl2F2NO7PS/c25-20-11-16(3-8-19(20)24(28,29)38(33,34)35)13-30(14-17-4-9-21(26)22(27)12-17)39(36,37)18-6-1-15(2-7-18)5-10-23(31)32/h1-4,6-9,11-12H,5,10,13-14H2,(H,31,32)(H2,33,34,35)
InChIKeyXHNNVCWDPWRJDL-UHFFFAOYSA-N
XLogP6.39
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.28
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid
CID 4075266
3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid
CID 69256452
[[2-bromo-4-[(3,4-dichloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11513179
[[2-bromo-4-[(3,4-dichloro-N-(5-phenyl-1,3-oxazol-2-yl)anilino)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11534522
[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 11677150
[[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663146
5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
CID 58663218
[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10273687
4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid
CID 11599568
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 66978824
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid (CID 11571150) is 3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of 3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid?
The InChIKey is XHNNVCWDPWRJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl2F2NO7PS/c25-20-11-16(3-8-19(20)24(28,29)38(33,34)35)13-30(14-17-4-9-21(26)22(27)12-17)39(36,37)18-6-1-15(2-7-18)5-10-23(31)32/h1-4,6-9,11-12H,5,10,13-14H2,(H,31,32)(H2,33,34,35).
What are the key properties of 3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid?
3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid has a molecular weight of 687.28 g/mol, XLogP of 6.39, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 11571150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).