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

C26H30Cl2N4O4S — CID 11706783

IUPAC[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1
InChIInChI=1S/C26H30Cl2N4O4S/c1-3-4-16-37(34,35)36-21-11-9-20(10-12-21)32-18(2)24(26(33)30-31-14-6-5-7-15-31)29-25(32)22-13-8-19(27)17-23(22)28/h8-13,17H,3-7,14-16H2,1-2H3,(H,30,33)
InChIKeyHIILKHHEWYWFGN-UHFFFAOYSA-N
MW565.52 g/mol
LogP5.79
Rot. Bonds9

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

[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] butane-1-sulfonate (PubChem CID 11706783) has the molecular formula C26H30Cl2N4O4S and a molecular weight of 565.52 g/mol. Its IUPAC name is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] butane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] butane-1-sulfonate
PubChem CID11706783
Molecular FormulaC26H30Cl2N4O4S
Molecular Weight565.52 g/mol
Exact Mass564.14
IUPAC Name[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1
InChIInChI=1S/C26H30Cl2N4O4S/c1-3-4-16-37(34,35)36-21-11-9-20(10-12-21)32-18(2)24(26(33)30-31-14-6-5-7-15-31)29-25(32)22-13-8-19(27)17-23(22)28/h8-13,17H,3-7,14-16H2,1-2H3,(H,30,33)
InChIKeyHIILKHHEWYWFGN-UHFFFAOYSA-N
XLogP5.79
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 55.79
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] butane-1-sulfonate?
The IUPAC name of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] butane-1-sulfonate (CID 11706783) is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] butane-1-sulfonate.
What is the SMILES notation for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] butane-1-sulfonate?
The canonical SMILES for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] butane-1-sulfonate is CCCCS(=O)(=O)Oc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1.
What is the InChIKey of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] butane-1-sulfonate?
The InChIKey is HIILKHHEWYWFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O4S/c1-3-4-16-37(34,35)36-21-11-9-20(10-12-21)32-18(2)24(26(33)30-31-14-6-5-7-15-31)29-25(32)22-13-8-19(27)17-23(22)28/h8-13,17H,3-7,14-16H2,1-2H3,(H,30,33).
What are the key properties of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] butane-1-sulfonate?
[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] butane-1-sulfonate has a molecular weight of 565.52 g/mol, XLogP of 5.79, 9 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] butane-1-sulfonate is sourced from PubChem (CID 11706783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).