1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide

C21H22N4O4S — CID 56541472

IUPAC1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NCCCOc3cccc4cccnc34)ccc21
InChIInChI=1S/C21H22N4O4S/c1-24-17-10-9-16(14-18(17)25(2)21(24)26)30(27,28)23-12-5-13-29-19-8-3-6-15-7-4-11-22-20(15)19/h3-4,6-11,14,23H,5,12-13H2,1-2H3
InChIKeyGLPHRLPHYNXDRE-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.17
Rot. Bonds7

About 1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide

1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide (PubChem CID 56541472) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide
PubChem CID56541472
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NCCCOc3cccc4cccnc34)ccc21
InChIInChI=1S/C21H22N4O4S/c1-24-17-10-9-16(14-18(17)25(2)21(24)26)30(27,28)23-12-5-13-29-19-8-3-6-15-7-4-11-22-20(15)19/h3-4,6-11,14,23H,5,12-13H2,1-2H3
InChIKeyGLPHRLPHYNXDRE-UHFFFAOYSA-N
XLogP2.17
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide?
The IUPAC name of 1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide (CID 56541472) is 1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide?
The canonical SMILES for 1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide is Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCCOc3cccc4cccnc34)ccc21.
What is the InChIKey of 1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide?
The InChIKey is GLPHRLPHYNXDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-24-17-10-9-16(14-18(17)25(2)21(24)26)30(27,28)23-12-5-13-29-19-8-3-6-15-7-4-11-22-20(15)19/h3-4,6-11,14,23H,5,12-13H2,1-2H3.
What are the key properties of 1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide?
1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide has a molecular weight of 426.50 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-oxo-N-(3-quinolin-8-yloxypropyl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 56541472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).