N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide

C25H18F3N3O6S — CID 57340900

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1c[nH]c2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2c1=O
InChIInChI=1S/C25H18F3N3O6S/c26-25(27,28)15-2-1-3-16(9-15)31-38(34,35)17-5-6-18-20(10-17)29-12-19(23(18)32)24(33)30-11-14-4-7-21-22(8-14)37-13-36-21/h1-10,12,31H,11,13H2,(H,29,32)(H,30,33)
InChIKeyFSMUNBBJYBVODL-UHFFFAOYSA-N
MW545.50 g/mol
LogP4.01
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide (PubChem CID 57340900) has the molecular formula C25H18F3N3O6S and a molecular weight of 545.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide
PubChem CID57340900
Molecular FormulaC25H18F3N3O6S
Molecular Weight545.50 g/mol
Exact Mass545.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1c[nH]c2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2c1=O
InChIInChI=1S/C25H18F3N3O6S/c26-25(27,28)15-2-1-3-16(9-15)31-38(34,35)17-5-6-18-20(10-17)29-12-19(23(18)32)24(33)30-11-14-4-7-21-22(8-14)37-13-36-21/h1-10,12,31H,11,13H2,(H,29,32)(H,30,33)
InChIKeyFSMUNBBJYBVODL-UHFFFAOYSA-N
XLogP4.01
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(phenylsulfonyl)amino]benzamide
CID 2207130
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2597169
N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2597179
4-[({[4-(acetylamino)phenyl]sulfonyl}amino)methyl]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 3237020
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-(4-morpholinylsulfonyl)-4-oxo-3-quinolinecarboxamide
CID 3238889
N-(1,3-benzodioxol-5-ylmethyl)-6-(morpholin-4-ylsulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
CID 3239651
6-[(diethylamino)sulfonyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
CID 3244984
N-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 4313925
1-allyl-6-(diethylsulfamoyl)-4-keto-N-piperonyl-quinoline-3-carboxamide
CID 9551410
6-(dimethylsulfamoyl)-1-ethyl-4-keto-N-piperonyl-quinoline-3-carboxamide
CID 9551413
6-[Cyclohexyl(methyl)sulfamoyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
CID 16007608
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 4007220

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide (CID 57340900) is N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1c[nH]c2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide?
The InChIKey is FSMUNBBJYBVODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O6S/c26-25(27,28)15-2-1-3-16(9-15)31-38(34,35)17-5-6-18-20(10-17)29-12-19(23(18)32)24(33)30-11-14-4-7-21-22(8-14)37-13-36-21/h1-10,12,31H,11,13H2,(H,29,32)(H,30,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide has a molecular weight of 545.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-7-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide is sourced from PubChem (CID 57340900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).