(4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride

C32H36Cl3N3O4S — CID 91110464

IUPAC(4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
SMILESCCOc1cc(C(C)(C)C)c(S(=O)(=O)N(C)C)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(=O)Cl
InChIInChI=1S/C32H36Cl3N3O4S/c1-9-42-26-19-25(30(2,3)4)27(43(40,41)37(7)8)18-24(26)28-36-31(5,20-10-14-22(33)15-11-20)32(6,38(28)29(35)39)21-12-16-23(34)17-13-21/h10-19H,9H2,1-8H3/t31-,32-/m0/s1
InChIKeyNSUAPQOIKZATBG-ACHIHNKUSA-N
MW665.08 g/mol
LogP8.19
Rot. Bonds7

About (4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride

(4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride (PubChem CID 91110464) has the molecular formula C32H36Cl3N3O4S and a molecular weight of 665.08 g/mol. Its IUPAC name is (4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride.

Molecular Properties

Compound Name(4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
PubChem CID91110464
Molecular FormulaC32H36Cl3N3O4S
Molecular Weight665.08 g/mol
Exact Mass663.15
IUPAC Name(4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
SMILESCCOc1cc(C(C)(C)C)c(S(=O)(=O)N(C)C)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(=O)Cl
InChIInChI=1S/C32H36Cl3N3O4S/c1-9-42-26-19-25(30(2,3)4)27(43(40,41)37(7)8)18-24(26)28-36-31(5,20-10-14-22(33)15-11-20)32(6,38(28)29(35)39)21-12-16-23(34)17-13-21/h10-19H,9H2,1-8H3/t31-,32-/m0/s1
InChIKeyNSUAPQOIKZATBG-ACHIHNKUSA-N
XLogP8.19
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.08
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?
The IUPAC name of (4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride (CID 91110464) is (4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride.
What is the SMILES notation for (4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?
The canonical SMILES for (4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride is CCOc1cc(C(C)(C)C)c(S(=O)(=O)N(C)C)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(=O)Cl.
What is the InChIKey of (4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?
The InChIKey is NSUAPQOIKZATBG-ACHIHNKUSA-N. The full InChI is InChI=1S/C32H36Cl3N3O4S/c1-9-42-26-19-25(30(2,3)4)27(43(40,41)37(7)8)18-24(26)28-36-31(5,20-10-14-22(33)15-11-20)32(6,38(28)29(35)39)21-12-16-23(34)17-13-21/h10-19H,9H2,1-8H3/t31-,32-/m0/s1.
What are the key properties of (4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?
(4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride has a molecular weight of 665.08 g/mol, XLogP of 8.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride is sourced from PubChem (CID 91110464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).