N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide

C23H24N4O4S2 — CID 1170056

IUPACN-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2cc1C
InChIInChI=1S/C23H24N4O4S2/c1-14-9-16-11-17(23(28)24-20(16)10-15(14)2)12-27(13-18-5-4-8-31-18)33(29,30)21-7-3-6-19-22(21)26-32-25-19/h3,6-7,9-11,18H,4-5,8,12-13H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyPGPVTXWGMVTIES-SFHVURJKSA-N
MW484.60 g/mol
LogP3.52
Rot. Bonds6

About N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 1170056) has the molecular formula C23H24N4O4S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID1170056
Molecular FormulaC23H24N4O4S2
Molecular Weight484.60 g/mol
Exact Mass484.12
IUPAC NameN-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2cc1C
InChIInChI=1S/C23H24N4O4S2/c1-14-9-16-11-17(23(28)24-20(16)10-15(14)2)12-27(13-18-5-4-8-31-18)33(29,30)21-7-3-6-19-22(21)26-32-25-19/h3,6-7,9-11,18H,4-5,8,12-13H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyPGPVTXWGMVTIES-SFHVURJKSA-N
XLogP3.52
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168709
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1373443
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184347
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1373444
2-chloro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183883
N-benzyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1161605
2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184270
methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 1162423
N-(2-hydroxyethyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3186083
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3186082
ethyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 1162428
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

Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of 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) is N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2cc1C.
What is the InChIKey of N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is PGPVTXWGMVTIES-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N4O4S2/c1-14-9-16-11-17(23(28)24-20(16)10-15(14)2)12-27(13-18-5-4-8-31-18)33(29,30)21-7-3-6-19-22(21)26-32-25-19/h3,6-7,9-11,18H,4-5,8,12-13H2,1-2H3,(H,24,28)/t18-/m0/s1.
What are the key properties of N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 484.60 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 1170056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).