(4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole

C26H27Cl3N2O3S — CID 71190164

IUPAC(4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole
SMILESCCOc1cc(Cl)c(S(C)(=O)=O)cc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(C2C=CC(Cl)=CC2)N1
InChIInChI=1S/C26H27Cl3N2O3S/c1-5-34-22-15-21(29)23(35(4,32)33)14-20(22)24-30-25(2,16-6-10-18(27)11-7-16)26(3,31-24)17-8-12-19(28)13-9-17/h6-8,10-15,17H,5,9H2,1-4H3,(H,30,31)/t17?,25-,26+/m1/s1
InChIKeyWMGUKQKTRBGDOG-IBSSSRLASA-N
MW553.94 g/mol
LogP6.52
Rot. Bonds6

About (4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole

(4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole (PubChem CID 71190164) has the molecular formula C26H27Cl3N2O3S and a molecular weight of 553.94 g/mol. Its IUPAC name is (4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole.

Molecular Properties

Compound Name(4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole
PubChem CID71190164
Molecular FormulaC26H27Cl3N2O3S
Molecular Weight553.94 g/mol
Exact Mass552.08
IUPAC Name(4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole
SMILESCCOc1cc(Cl)c(S(C)(=O)=O)cc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(C2C=CC(Cl)=CC2)N1
InChIInChI=1S/C26H27Cl3N2O3S/c1-5-34-22-15-21(29)23(35(4,32)33)14-20(22)24-30-25(2,16-6-10-18(27)11-7-16)26(3,31-24)17-8-12-19(28)13-9-17/h6-8,10-15,17H,5,9H2,1-4H3,(H,30,31)/t17?,25-,26+/m1/s1
InChIKeyWMGUKQKTRBGDOG-IBSSSRLASA-N
XLogP6.52
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.94
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole with MolForge

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Related Compounds

5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide
CID 58894217
(4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone
CID 74766953
4,5-bis(4-chlorophenyl)-2-(4-chloro-2-propoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethyl-1H-imidazole
CID 90170336
4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one
CID 74767432
[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 74767683
1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea
CID 123538874
2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol
CID 58894258
[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
CID 70947949
(4S,5R)-2-(4-chloro-2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 90171941
(4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 58894215
(4R,5S)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 124647343
(4S,5S)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 91336678

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole?
The IUPAC name of (4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole (CID 71190164) is (4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole.
What is the SMILES notation for (4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole?
The canonical SMILES for (4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole is CCOc1cc(Cl)c(S(C)(=O)=O)cc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(C2C=CC(Cl)=CC2)N1.
What is the InChIKey of (4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole?
The InChIKey is WMGUKQKTRBGDOG-IBSSSRLASA-N. The full InChI is InChI=1S/C26H27Cl3N2O3S/c1-5-34-22-15-21(29)23(35(4,32)33)14-20(22)24-30-25(2,16-6-10-18(27)11-7-16)26(3,31-24)17-8-12-19(28)13-9-17/h6-8,10-15,17H,5,9H2,1-4H3,(H,30,31)/t17?,25-,26+/m1/s1.
What are the key properties of (4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole?
(4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole has a molecular weight of 553.94 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole is sourced from PubChem (CID 71190164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).