[3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate

C25H23ClFN3O4S — CID 24986213

IUPAC[3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cccc(Cl)c4)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C25H23ClFN3O4S/c1-15(2)35(32,33)34-20-9-5-7-17(13-20)25(23(31)30(3)24(28)29-25)18-10-11-22(27)21(14-18)16-6-4-8-19(26)12-16/h4-15H,1-3H3,(H2,28,29)
InChIKeyHVUPSRIQZTWVNP-UHFFFAOYSA-N
MW515.99 g/mol
LogP4.29
Rot. Bonds6

About [3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate

[3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate (PubChem CID 24986213) has the molecular formula C25H23ClFN3O4S and a molecular weight of 515.99 g/mol. Its IUPAC name is [3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate.

Molecular Properties

Compound Name[3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate
PubChem CID24986213
Molecular FormulaC25H23ClFN3O4S
Molecular Weight515.99 g/mol
Exact Mass515.11
IUPAC Name[3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cccc(Cl)c4)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C25H23ClFN3O4S/c1-15(2)35(32,33)34-20-9-5-7-17(13-20)25(23(31)30(3)24(28)29-25)18-10-11-22(27)21(14-18)16-6-4-8-19(26)12-16/h4-15H,1-3H3,(H2,28,29)
InChIKeyHVUPSRIQZTWVNP-UHFFFAOYSA-N
XLogP4.29
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 54.29
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 [3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate?
The IUPAC name of [3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate (CID 24986213) is [3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate.
What is the SMILES notation for [3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate?
The canonical SMILES for [3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate is CC(C)S(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cccc(Cl)c4)c3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of [3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate?
The InChIKey is HVUPSRIQZTWVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O4S/c1-15(2)35(32,33)34-20-9-5-7-17(13-20)25(23(31)30(3)24(28)29-25)18-10-11-22(27)21(14-18)16-6-4-8-19(26)12-16/h4-15H,1-3H3,(H2,28,29).
What are the key properties of [3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate?
[3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate has a molecular weight of 515.99 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-[3-(3-chlorophenyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate is sourced from PubChem (CID 24986213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).