[2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate

C25H20Cl2N3O3S- — CID 174688622

IUPAC[2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate
SMILESCCNC(=O)c1cn(-c2ccc(-c3ccccc3)cc2CS(=O)[O-])c(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C25H21Cl2N3O3S/c1-2-28-25(31)21-14-30(24(29-21)23-19(26)9-6-10-20(23)27)22-12-11-17(13-18(22)15-34(32)33)16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,28,31)(H,32,33)/p-1
InChIKeyKEWCOOGYUZNARZ-UHFFFAOYSA-M
MW513.43 g/mol
LogP5.64
Rot. Bonds7

About [2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate

[2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate (PubChem CID 174688622) has the molecular formula C25H20Cl2N3O3S- and a molecular weight of 513.43 g/mol. Its IUPAC name is [2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate.

Molecular Properties

Compound Name[2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate
PubChem CID174688622
Molecular FormulaC25H20Cl2N3O3S-
Molecular Weight513.43 g/mol
Exact Mass512.06
IUPAC Name[2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate
SMILESCCNC(=O)c1cn(-c2ccc(-c3ccccc3)cc2CS(=O)[O-])c(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C25H21Cl2N3O3S/c1-2-28-25(31)21-14-30(24(29-21)23-19(26)9-6-10-20(23)27)22-12-11-17(13-18(22)15-34(32)33)16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,28,31)(H,32,33)/p-1
InChIKeyKEWCOOGYUZNARZ-UHFFFAOYSA-M
XLogP5.64
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 174688675
N-[(2-chlorophenyl)methyl]-2-phenylimidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134796333
1,3-dichloro-2-methylbenzene;N,2-dimethyl-1-phenylimidazole-4-carboxamide;formaldehyde
CID 142342367
1-(4-chloro-2-methylphenyl)-2-(3-methylphenyl)imidazole-4-carboxylic acid
CID 82212271
2-chloro-5-[3-(ethylcarbamoyl)phenyl]benzoic acid
CID 53227848
dysprosium;tris(6-(ethylcarbamoyl)pyridine-2-carboxylic acid)
CID 139213338
1-(2-ethoxyphenyl)-2-(3-methylphenyl)imidazole-4-carboxylic acid
CID 94946663
2-[2-(2,6-dichlorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 15948381
2-(3-methylphenyl)-1-phenylimidazole-4-carboxylic acid
CID 82212282
N-ethyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 17398194
2-(4-chlorophenyl)-1-(2,4-dimethylphenyl)imidazole-4-carboxylic acid
CID 82212267
N-ethyl-5-(4-fluorophenyl)pyridine-2-carboxamide;fluorobenzene
CID 174988717

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate?
The IUPAC name of [2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate (CID 174688622) is [2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate.
What is the SMILES notation for [2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate?
The canonical SMILES for [2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate is CCNC(=O)c1cn(-c2ccc(-c3ccccc3)cc2CS(=O)[O-])c(-c2c(Cl)cccc2Cl)n1.
What is the InChIKey of [2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate?
The InChIKey is KEWCOOGYUZNARZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21Cl2N3O3S/c1-2-28-25(31)21-14-30(24(29-21)23-19(26)9-6-10-20(23)27)22-12-11-17(13-18(22)15-34(32)33)16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,28,31)(H,32,33)/p-1.
What are the key properties of [2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate?
[2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate has a molecular weight of 513.43 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate is sourced from PubChem (CID 174688622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).