N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

C22H18N4O3S3 — CID 3186082

IUPACN-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3cccc4nsnc34)cc2c1
InChIInChI=1S/C22H18N4O3S3/c1-14-7-8-18-15(10-14)11-16(22(27)23-18)12-26(13-17-4-3-9-30-17)32(28,29)20-6-2-5-19-21(20)25-31-24-19/h2-11H,12-13H2,1H3,(H,23,27)
InChIKeyXSTMDLANGJUCHV-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.29
Rot. Bonds6

About N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3186082) has the molecular formula C22H18N4O3S3 and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID3186082
Molecular FormulaC22H18N4O3S3
Molecular Weight482.61 g/mol
Exact Mass482.05
IUPAC NameN-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3cccc4nsnc34)cc2c1
InChIInChI=1S/C22H18N4O3S3/c1-14-7-8-18-15(10-14)11-16(22(27)23-18)12-26(13-17-4-3-9-30-17)32(28,29)20-6-2-5-19-21(20)25-31-24-19/h2-11H,12-13H2,1H3,(H,23,27)
InChIKeyXSTMDLANGJUCHV-UHFFFAOYSA-N
XLogP4.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3183991
N-(2-hydroxyethyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3186083
N-benzyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1161605
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1170056
5-methyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3186111
methyl 2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
CID 1161875
N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3184314
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3186097
2-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43811658
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 1161660
methyl 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
CID 1162061
5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 1165783

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 3186082) is N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3cccc4nsnc34)cc2c1.
What is the InChIKey of N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is XSTMDLANGJUCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S3/c1-14-7-8-18-15(10-14)11-16(22(27)23-18)12-26(13-17-4-3-9-30-17)32(28,29)20-6-2-5-19-21(20)25-31-24-19/h2-11H,12-13H2,1H3,(H,23,27).
What are the key properties of N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 482.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3186082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).