ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate

C23H26N2O6S — CID 3183836

IUPACethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C23H26N2O6S/c1-3-31-23(28)17-7-9-20(10-8-17)32(29,30)25(11-4-12-26)15-19-14-18-6-5-16(2)13-21(18)24-22(19)27/h5-10,13-14,26H,3-4,11-12,15H2,1-2H3,(H,24,27)
InChIKeyHCCBYOFUHBMDPP-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.59
Rot. Bonds9

About ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate

ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate (PubChem CID 3183836) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
PubChem CID3183836
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Nameethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C23H26N2O6S/c1-3-31-23(28)17-7-9-20(10-8-17)32(29,30)25(11-4-12-26)15-19-14-18-6-5-16(2)13-21(18)24-22(19)27/h5-10,13-14,26H,3-4,11-12,15H2,1-2H3,(H,24,27)
InChIKeyHCCBYOFUHBMDPP-UHFFFAOYSA-N
XLogP2.59
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate with MolForge

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Related Compounds

ethyl 4-[2-hydroxyethyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 1161692
N-(2-hydroxyethyl)-4-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1161687
4-acetyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 1161747
methyl 4-[furan-2-ylmethyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 1146897
N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 3193868
N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 3183837
4-methoxy-N-(2-methoxyethyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 4903579
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 3184054
ethyl 4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(2-phenylethyl)sulfamoyl]benzoate
CID 1373469
N-benzyl-4-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1149817
N-(2-hydroxyethyl)-4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1168875
ethyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 1162428

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate (CID 3183836) is ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate?
The InChIKey is HCCBYOFUHBMDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-3-31-23(28)17-7-9-20(10-8-17)32(29,30)25(11-4-12-26)15-19-14-18-6-5-16(2)13-21(18)24-22(19)27/h5-10,13-14,26H,3-4,11-12,15H2,1-2H3,(H,24,27).
What are the key properties of ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate?
ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate has a molecular weight of 458.54 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 3183836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).