[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate

C28H34Cl2N4O4S — CID 11606800

IUPAC[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate
SMILESCc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(C)(C)C)cc1
InChIInChI=1S/C28H34Cl2N4O4S/c1-19-25(27(35)32-33-15-6-5-7-16-33)31-26(23-13-8-20(29)18-24(23)30)34(19)21-9-11-22(12-10-21)38-39(36,37)17-14-28(2,3)4/h8-13,18H,5-7,14-17H2,1-4H3,(H,32,35)
InChIKeyZNMIQISEBPJMOW-UHFFFAOYSA-N
MW593.58 g/mol
LogP6.43
Rot. Bonds8

About [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate

[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate (PubChem CID 11606800) has the molecular formula C28H34Cl2N4O4S and a molecular weight of 593.58 g/mol. Its IUPAC name is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate
PubChem CID11606800
Molecular FormulaC28H34Cl2N4O4S
Molecular Weight593.58 g/mol
Exact Mass592.17
IUPAC Name[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate
SMILESCc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(C)(C)C)cc1
InChIInChI=1S/C28H34Cl2N4O4S/c1-19-25(27(35)32-33-15-6-5-7-16-33)31-26(23-13-8-20(29)18-24(23)30)34(19)21-9-11-22(12-10-21)38-39(36,37)17-14-28(2,3)4/h8-13,18H,5-7,14-17H2,1-4H3,(H,32,35)
InChIKeyZNMIQISEBPJMOW-UHFFFAOYSA-N
XLogP6.43
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate?
The IUPAC name of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate (CID 11606800) is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate.
What is the SMILES notation for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate?
The canonical SMILES for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate is Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(C)(C)C)cc1.
What is the InChIKey of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate?
The InChIKey is ZNMIQISEBPJMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O4S/c1-19-25(27(35)32-33-15-6-5-7-16-33)31-26(23-13-8-20(29)18-24(23)30)34(19)21-9-11-22(12-10-21)38-39(36,37)17-14-28(2,3)4/h8-13,18H,5-7,14-17H2,1-4H3,(H,32,35).
What are the key properties of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate?
[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate has a molecular weight of 593.58 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3,3-dimethylbutane-1-sulfonate is sourced from PubChem (CID 11606800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).