[4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate

C24H21ClFN3O4S — CID 24986234

IUPAC[4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cccc(Cl)c3)c2)N=C1N
InChIInChI=1S/C24H21ClFN3O4S/c1-3-29-22(30)24(28-23(29)27,16-7-10-19(11-8-16)33-34(2,31)32)17-9-12-21(26)20(14-17)15-5-4-6-18(25)13-15/h4-14H,3H2,1-2H3,(H2,27,28)
InChIKeyVLMRPKTUCKGVHL-UHFFFAOYSA-N
MW501.97 g/mol
LogP3.90
Rot. Bonds6

About [4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate

[4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24986234) has the molecular formula C24H21ClFN3O4S and a molecular weight of 501.97 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID24986234
Molecular FormulaC24H21ClFN3O4S
Molecular Weight501.97 g/mol
Exact Mass501.09
IUPAC Name[4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cccc(Cl)c3)c2)N=C1N
InChIInChI=1S/C24H21ClFN3O4S/c1-3-29-22(30)24(28-23(29)27,16-7-10-19(11-8-16)33-34(2,31)32)17-9-12-21(26)20(14-17)15-5-4-6-18(25)13-15/h4-14H,3H2,1-2H3,(H2,27,28)
InChIKeyVLMRPKTUCKGVHL-UHFFFAOYSA-N
XLogP3.90
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 24986234) is [4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cccc(Cl)c3)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is VLMRPKTUCKGVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O4S/c1-3-29-22(30)24(28-23(29)27,16-7-10-19(11-8-16)33-34(2,31)32)17-9-12-21(26)20(14-17)15-5-4-6-18(25)13-15/h4-14H,3H2,1-2H3,(H2,27,28).
What are the key properties of [4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 501.97 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-ethyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24986234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).