3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate

C23H22Cl2N4O3S — CID 167396222

IUPAC3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCN(C)c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)cc1
InChIInChI=1S/C23H22Cl2N4O3S/c1-16-4-6-17(7-5-16)33(30,31)32-13-3-11-28(2)21-14-20(29-12-10-26-15-29)18-8-9-19(24)22(25)23(18)27-21/h4-10,12,14-15H,3,11,13H2,1-2H3
InChIKeySTFAEZKSUVRRIK-UHFFFAOYSA-N
MW505.43 g/mol
LogP5.27
Rot. Bonds8

About 3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate

3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate (PubChem CID 167396222) has the molecular formula C23H22Cl2N4O3S and a molecular weight of 505.43 g/mol. Its IUPAC name is 3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate
PubChem CID167396222
Molecular FormulaC23H22Cl2N4O3S
Molecular Weight505.43 g/mol
Exact Mass504.08
IUPAC Name3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCN(C)c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)cc1
InChIInChI=1S/C23H22Cl2N4O3S/c1-16-4-6-17(7-5-16)33(30,31)32-13-3-11-28(2)21-14-20(29-12-10-26-15-29)18-8-9-19(24)22(25)23(18)27-21/h4-10,12,14-15H,3,11,13H2,1-2H3
InChIKeySTFAEZKSUVRRIK-UHFFFAOYSA-N
XLogP5.27
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate (CID 167396222) is 3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCN(C)c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)cc1.
What is the InChIKey of 3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate?
The InChIKey is STFAEZKSUVRRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3S/c1-16-4-6-17(7-5-16)33(30,31)32-13-3-11-28(2)21-14-20(29-12-10-26-15-29)18-8-9-19(24)22(25)23(18)27-21/h4-10,12,14-15H,3,11,13H2,1-2H3.
What are the key properties of 3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate?
3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate has a molecular weight of 505.43 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 167396222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).