5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide

C29H32Cl3N3O3S — CID 58894217

IUPAC5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide
SMILESCCOc1cc(Cl)c(S(=O)(=O)NC(C)(C)C)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1
InChIInChI=1S/C29H32Cl3N3O3S/c1-7-38-24-17-23(32)25(39(36,37)35-27(2,3)4)16-22(24)26-33-28(5,18-8-12-20(30)13-9-18)29(6,34-26)19-10-14-21(31)15-11-19/h8-17,35H,7H2,1-6H3,(H,33,34)/t28-,29+
InChIKeyHAAOVTBSXBTGOG-ISILISOKSA-N
MW609.02 g/mol
LogP7.30
Rot. Bonds7

About 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide

5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide (PubChem CID 58894217) has the molecular formula C29H32Cl3N3O3S and a molecular weight of 609.02 g/mol. Its IUPAC name is 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide
PubChem CID58894217
Molecular FormulaC29H32Cl3N3O3S
Molecular Weight609.02 g/mol
Exact Mass607.12
IUPAC Name5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide
SMILESCCOc1cc(Cl)c(S(=O)(=O)NC(C)(C)C)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1
InChIInChI=1S/C29H32Cl3N3O3S/c1-7-38-24-17-23(32)25(39(36,37)35-27(2,3)4)16-22(24)26-33-28(5,18-8-12-20(30)13-9-18)29(6,34-26)19-10-14-21(31)15-11-19/h8-17,35H,7H2,1-6H3,(H,33,34)/t28-,29+
InChIKeyHAAOVTBSXBTGOG-ISILISOKSA-N
XLogP7.30
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.02
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol
CID 58894258
4,5-bis(4-chlorophenyl)-2-(4-chloro-2-propoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethyl-1H-imidazole
CID 90170336
(4S,5S)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 91336678
(4R,5S)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 124647343
(4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 58894215
4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile
CID 91869338
(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
2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 86720043
5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-2,4-dimethoxypyrimidine
CID 68752347
(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-[(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

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide?
The IUPAC name of 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide (CID 58894217) is 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide.
What is the SMILES notation for 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide?
The canonical SMILES for 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide is CCOc1cc(Cl)c(S(=O)(=O)NC(C)(C)C)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1.
What is the InChIKey of 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide?
The InChIKey is HAAOVTBSXBTGOG-ISILISOKSA-N. The full InChI is InChI=1S/C29H32Cl3N3O3S/c1-7-38-24-17-23(32)25(39(36,37)35-27(2,3)4)16-22(24)26-33-28(5,18-8-12-20(30)13-9-18)29(6,34-26)19-10-14-21(31)15-11-19/h8-17,35H,7H2,1-6H3,(H,33,34)/t28-,29+.
What are the key properties of 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide?
5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide has a molecular weight of 609.02 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 58894217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).