4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide

C19H20ClFN3O6PS — CID 90946603

IUPAC4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide
SMILESCCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)NP(=O)(OC)OC)cc2)cc1F
InChIInChI=1S/C19H20ClFN3O6PS/c1-4-30-17-10-5-13(11-16(17)21)18-19(20)22-12-24(18)14-6-8-15(9-7-14)32(26,27)23-31(25,28-2)29-3/h5-12H,4H2,1-3H3,(H,23,25)
InChIKeyGPPFFIDTULGGAU-UHFFFAOYSA-N
MW503.88 g/mol
LogP4.41
Rot. Bonds9

About 4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide

4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide (PubChem CID 90946603) has the molecular formula C19H20ClFN3O6PS and a molecular weight of 503.88 g/mol. Its IUPAC name is 4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide
PubChem CID90946603
Molecular FormulaC19H20ClFN3O6PS
Molecular Weight503.88 g/mol
Exact Mass503.05
IUPAC Name4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide
SMILESCCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)NP(=O)(OC)OC)cc2)cc1F
InChIInChI=1S/C19H20ClFN3O6PS/c1-4-30-17-10-5-13(11-16(17)21)18-19(20)22-12-24(18)14-6-8-15(9-7-14)32(26,27)23-31(25,28-2)29-3/h5-12H,4H2,1-3H3,(H,23,25)
InChIKeyGPPFFIDTULGGAU-UHFFFAOYSA-N
XLogP4.41
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.88
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide?
The IUPAC name of 4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide (CID 90946603) is 4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide?
The canonical SMILES for 4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide is CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)NP(=O)(OC)OC)cc2)cc1F.
What is the InChIKey of 4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide?
The InChIKey is GPPFFIDTULGGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN3O6PS/c1-4-30-17-10-5-13(11-16(17)21)18-19(20)22-12-24(18)14-6-8-15(9-7-14)32(26,27)23-31(25,28-2)29-3/h5-12H,4H2,1-3H3,(H,23,25).
What are the key properties of 4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide?
4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide has a molecular weight of 503.88 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide is sourced from PubChem (CID 90946603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).