3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one

C22H21ClFN3O4S — CID 130437873

IUPAC3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one
SMILES[H]/N=C(/CS(=O)(=O)c1cc(OC)ccc1Cl)C(=O)c1nc(-c2c(C)cccc2F)n(C)c1C
InChIInChI=1S/C22H21ClFN3O4S/c1-12-6-5-7-16(24)19(12)22-26-20(13(2)27(22)3)21(28)17(25)11-32(29,30)18-10-14(31-4)8-9-15(18)23/h5-10,25H,11H2,1-4H3/b25-17-
InChIKeyLJXSUYCFSKVSJF-UQQQWYQISA-N
MW477.95 g/mol
LogP4.18
Rot. Bonds7

About 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one

3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one (PubChem CID 130437873) has the molecular formula C22H21ClFN3O4S and a molecular weight of 477.95 g/mol. Its IUPAC name is 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one.

Molecular Properties

Compound Name3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one
PubChem CID130437873
Molecular FormulaC22H21ClFN3O4S
Molecular Weight477.95 g/mol
Exact Mass477.09
IUPAC Name3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one
SMILES[H]/N=C(/CS(=O)(=O)c1cc(OC)ccc1Cl)C(=O)c1nc(-c2c(C)cccc2F)n(C)c1C
InChIInChI=1S/C22H21ClFN3O4S/c1-12-6-5-7-16(24)19(12)22-26-20(13(2)27(22)3)21(28)17(25)11-32(29,30)18-10-14(31-4)8-9-15(18)23/h5-10,25H,11H2,1-4H3/b25-17-
InChIKeyLJXSUYCFSKVSJF-UQQQWYQISA-N
XLogP4.18
TPSA102.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-methoxyphenyl)sulfonyl-2-(2-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide
CID 130437700
3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one
CID 130437803
2-(2-chloro-6-fluorophenyl)-N-(2-chloro-5-methoxyphenyl)sulfonyl-5-methyl-1H-imidazole-4-carboxamide
CID 130437896
2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one
CID 146335016
N-(2-chloro-5-methoxyphenyl)sulfonyl-2-(2,4-difluorophenyl)-5-ethyl-1H-imidazole-4-carboxamide
CID 155116079
N-(2-chloro-5-methoxyphenyl)sulfonyl-4-(2,6-difluorophenyl)-1,5-dimethylimidazole-2-carboxamide
CID 155116118
N-(2-chloro-5-methoxyphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide
CID 155116200
2-(2-chloro-6-fluorophenyl)-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-methylimidazole-4-carboxamide
CID 155116221
N-(2-chloro-5-methoxyphenyl)sulfonyl-2-(2-fluorophenyl)-1-methylimidazole-4-carboxamide
CID 155116224
N-(2-chloro-5-methoxyphenyl)sulfonyl-2-(2,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxamide
CID 155116248
N-(2-chloro-5-methoxyphenyl)sulfonyl-1-methyl-2-(2,4,6-trifluorophenyl)imidazole-4-carboxamide
CID 155116369
N-(2-chloro-5-methoxyphenyl)sulfonyl-2-(2,6-difluorophenyl)-3-methylimidazole-4-carboxamide
CID 155116430

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one?
The IUPAC name of 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one (CID 130437873) is 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one.
What is the SMILES notation for 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one?
The canonical SMILES for 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one is [H]/N=C(/CS(=O)(=O)c1cc(OC)ccc1Cl)C(=O)c1nc(-c2c(C)cccc2F)n(C)c1C.
What is the InChIKey of 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one?
The InChIKey is LJXSUYCFSKVSJF-UQQQWYQISA-N. The full InChI is InChI=1S/C22H21ClFN3O4S/c1-12-6-5-7-16(24)19(12)22-26-20(13(2)27(22)3)21(28)17(25)11-32(29,30)18-10-14(31-4)8-9-15(18)23/h5-10,25H,11H2,1-4H3/b25-17-.
What are the key properties of 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one?
3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one has a molecular weight of 477.95 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one is sourced from PubChem (CID 130437873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).