N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C29H30N2O6S — CID 1169994

IUPACN-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1
InChIInChI=1S/C29H30N2O6S/c1-3-35-24-8-10-26-22(17-24)16-23(29(32)30-26)19-31(13-12-21-7-5-4-6-20(21)2)38(33,34)25-9-11-27-28(18-25)37-15-14-36-27/h4-11,16-18H,3,12-15,19H2,1-2H3,(H,30,32)
InChIKeyZVZJNWAMHIXARD-UHFFFAOYSA-N
MW534.63 g/mol
LogP4.44
Rot. Bonds9

About N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 1169994) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID1169994
Molecular FormulaC29H30N2O6S
Molecular Weight534.63 g/mol
Exact Mass534.18
IUPAC NameN-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1
InChIInChI=1S/C29H30N2O6S/c1-3-35-24-8-10-26-22(17-24)16-23(29(32)30-26)19-31(13-12-21-7-5-4-6-20(21)2)38(33,34)25-9-11-27-28(18-25)37-15-14-36-27/h4-11,16-18H,3,12-15,19H2,1-2H3,(H,30,32)
InChIKeyZVZJNWAMHIXARD-UHFFFAOYSA-N
XLogP4.44
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1169987
3-acetyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
CID 3184164
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1162186
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1162081
4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 1165278
2-fluoro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 1161817
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-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-methoxy-N-[2-(2-methylphenyl)ethyl]benzamide
CID 1459246
N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 3183913
N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3184157
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1170078
N-butyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 2028486

Frequently Asked Questions

What is the IUPAC name of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 1169994) is N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1.
What is the InChIKey of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is ZVZJNWAMHIXARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-3-35-24-8-10-26-22(17-24)16-23(29(32)30-26)19-31(13-12-21-7-5-4-6-20(21)2)38(33,34)25-9-11-27-28(18-25)37-15-14-36-27/h4-11,16-18H,3,12-15,19H2,1-2H3,(H,30,32).
What are the key properties of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 534.63 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 1169994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).