ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate

C21H22N2O5S — CID 56541641

IUPACethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCCOc2cccc3cccnc23)cc1
InChIInChI=1S/C21H22N2O5S/c1-2-27-21(24)17-9-11-18(12-10-17)29(25,26)23-14-5-15-28-19-8-3-6-16-7-4-13-22-20(16)19/h3-4,6-13,23H,2,5,14-15H2,1H3
InChIKeyQROVJTCGCMIDPO-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.16
Rot. Bonds9

About ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate

ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate (PubChem CID 56541641) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate
PubChem CID56541641
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCCOc2cccc3cccnc23)cc1
InChIInChI=1S/C21H22N2O5S/c1-2-27-21(24)17-9-11-18(12-10-17)29(25,26)23-14-5-15-28-19-8-3-6-16-7-4-13-22-20(16)19/h3-4,6-13,23H,2,5,14-15H2,1H3
InChIKeyQROVJTCGCMIDPO-UHFFFAOYSA-N
XLogP3.16
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N-(2-quinolin-8-yloxyethyl)benzenesulfonamide
CID 113102271
4-chloro-N-(2-quinolin-8-yloxyethyl)benzenesulfonamide
CID 30206083
4-(3-chloropropyl)-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide
CID 56541471
3-methylsulfonyl-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide
CID 56541916
methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate
CID 90579979
4-propan-2-yloxy-N-(2-quinolin-8-yloxyethyl)benzenesulfonamide
CID 113102304
3-bromo-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide
CID 56541607
5-ethyl-N-(3-quinolin-8-yloxypropyl)thiophene-2-sulfonamide
CID 56574545
5-chloro-1,3-dimethyl-N-(3-quinolin-8-yloxypropyl)pyrazole-4-sulfonamide
CID 167874233
N-(2-quinolin-8-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 113102285
1-butyl-3-(2-quinolin-8-yloxyethyl)urea
CID 112975943
2-[(4-ethoxycarbonylphenyl)sulfonylamino]ethyl-dimethylazanium
CID 8716763

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate?
The IUPAC name of ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate (CID 56541641) is ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate.
What is the SMILES notation for ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate?
The canonical SMILES for ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCCCOc2cccc3cccnc23)cc1.
What is the InChIKey of ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate?
The InChIKey is QROVJTCGCMIDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-2-27-21(24)17-9-11-18(12-10-17)29(25,26)23-14-5-15-28-19-8-3-6-16-7-4-13-22-20(16)19/h3-4,6-13,23H,2,5,14-15H2,1H3.
What are the key properties of ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate?
ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate has a molecular weight of 414.48 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-quinolin-8-yloxypropylsulfamoyl)benzoate is sourced from PubChem (CID 56541641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).