dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide

C16H12ClFK2N3O6PS — CID 10347160

IUPACdipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide
SMILESCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)NP(=O)([O-])[O-])cc2)cc1F.[K+].[K+]
InChIInChI=1S/C16H14ClFN3O6PS.2K/c1-27-14-7-2-10(8-13(14)18)15-16(17)19-9-21(15)11-3-5-12(6-4-11)29(25,26)20-28(22,23)24;;/h2-9H,1H3,(H3,20,22,23,24);;/q;2*+1/p-2
InChIKeyHXENQQGYTSHCPA-UHFFFAOYSA-L
MW537.98 g/mol
LogP-4.54
Rot. Bonds6

About dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide

dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide (PubChem CID 10347160) has the molecular formula C16H12ClFK2N3O6PS and a molecular weight of 537.98 g/mol. Its IUPAC name is dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide.

Molecular Properties

Compound Namedipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide
PubChem CID10347160
Molecular FormulaC16H12ClFK2N3O6PS
Molecular Weight537.98 g/mol
Exact Mass536.91
IUPAC Namedipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide
SMILESCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)NP(=O)([O-])[O-])cc2)cc1F.[K+].[K+]
InChIInChI=1S/C16H14ClFN3O6PS.2K/c1-27-14-7-2-10(8-13(14)18)15-16(17)19-9-21(15)11-3-5-12(6-4-11)29(25,26)20-28(22,23)24;;/h2-9H,1H3,(H3,20,22,23,24);;/q;2*+1/p-2
InChIKeyHXENQQGYTSHCPA-UHFFFAOYSA-L
XLogP-4.54
TPSA136.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.98
LogP ≤ 5-4.54
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

tripotassium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide
CID 10460774
trisodium;[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide
CID 10098430
4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide
CID 90946603
4-chloro-5-(4-fluoro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)imidazole
CID 10177830
4-[4-chloro-5-(3-chloro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide
CID 10294269
sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate
CID 23702360
4-chloro-1-(4-methylsulfonylphenyl)-5-(4-nitrophenyl)imidazole
CID 22600064
4-(3-fluoro-4-methoxyphenyl)-1-phenyl-5-(2,4,5-trimethoxyphenyl)imidazole
CID 174688697
N-(2-chloro-5-methyl-3-pyridinyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 102976123
N-(4-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 19109264
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 18097055
chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane
CID 89290219

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide?
The IUPAC name of dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide (CID 10347160) is dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide.
What is the SMILES notation for dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide?
The canonical SMILES for dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide is COc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)NP(=O)([O-])[O-])cc2)cc1F.[K+].[K+].
What is the InChIKey of dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide?
The InChIKey is HXENQQGYTSHCPA-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14ClFN3O6PS.2K/c1-27-14-7-2-10(8-13(14)18)15-16(17)19-9-21(15)11-3-5-12(6-4-11)29(25,26)20-28(22,23)24;;/h2-9H,1H3,(H3,20,22,23,24);;/q;2*+1/p-2.
What are the key properties of dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide?
dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide has a molecular weight of 537.98 g/mol, XLogP of -4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide is sourced from PubChem (CID 10347160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).