[3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate

C24H23ClFN3O5S — CID 87728020

IUPAC[3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCOc1cccc(C2=C(F)C=CC(Cl)(C3(c4cccc(OS(C)(=O)=O)c4)N=C(N)N(C)C3=O)C2)c1
InChIInChI=1S/C24H23ClFN3O5S/c1-29-21(30)24(28-22(29)27,16-7-5-9-18(13-16)34-35(3,31)32)23(25)11-10-20(26)19(14-23)15-6-4-8-17(12-15)33-2/h4-13H,14H2,1-3H3,(H2,27,28)
InChIKeyGUXWBCQXVQGYDZ-UHFFFAOYSA-N
MW519.98 g/mol
LogP3.33
Rot. Bonds6

About [3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate

[3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 87728020) has the molecular formula C24H23ClFN3O5S and a molecular weight of 519.98 g/mol. Its IUPAC name is [3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID87728020
Molecular FormulaC24H23ClFN3O5S
Molecular Weight519.98 g/mol
Exact Mass519.10
IUPAC Name[3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCOc1cccc(C2=C(F)C=CC(Cl)(C3(c4cccc(OS(C)(=O)=O)c4)N=C(N)N(C)C3=O)C2)c1
InChIInChI=1S/C24H23ClFN3O5S/c1-29-21(30)24(28-22(29)27,16-7-5-9-18(13-16)34-35(3,31)32)23(25)11-10-20(26)19(14-23)15-6-4-8-17(12-15)33-2/h4-13H,14H2,1-3H3,(H2,27,28)
InChIKeyGUXWBCQXVQGYDZ-UHFFFAOYSA-N
XLogP3.33
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-cyclopropyl-5-[3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one
CID 59262421
2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11594966
[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 24991739
[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
CID 87682520
[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 24991735
[2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate
CID 87784122
[3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 59763902
2-amino-6-[4-chloro-3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11501327
[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate
CID 87682940
2-amino-5-[3-(3-methoxyphenyl)phenyl]-3-methyl-5-(4-methylphenyl)imidazol-4-one;trifluoromethanethiol
CID 143463779
2-amino-5-(3-methoxyphenyl)-3-methyl-5-thiophen-2-ylimidazol-4-one
CID 59772728
[4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
CID 59764024

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 87728020) is [3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is COc1cccc(C2=C(F)C=CC(Cl)(C3(c4cccc(OS(C)(=O)=O)c4)N=C(N)N(C)C3=O)C2)c1.
What is the InChIKey of [3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is GUXWBCQXVQGYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O5S/c1-29-21(30)24(28-22(29)27,16-7-5-9-18(13-16)34-35(3,31)32)23(25)11-10-20(26)19(14-23)15-6-4-8-17(12-15)33-2/h4-13H,14H2,1-3H3,(H2,27,28).
What are the key properties of [3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 519.98 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 87728020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).