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

C24H19N5O5S2 — CID 3184314

IUPACN-[(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
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1cccc2nsnc12)OCCO3
InChIInChI=1S/C24H19N5O5S2/c30-24-17(9-16-10-20-21(11-19(16)26-24)34-8-7-33-20)14-29(13-15-3-2-6-25-12-15)36(31,32)22-5-1-4-18-23(22)28-35-27-18/h1-6,9-12H,7-8,13-14H2,(H,26,30)
InChIKeyCLXJTHBWBVXWEO-UHFFFAOYSA-N
MW521.58 g/mol
LogP3.09
Rot. Bonds6

About 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

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 (PubChem CID 3184314) has the molecular formula C24H19N5O5S2 and a molecular weight of 521.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID3184314
Molecular FormulaC24H19N5O5S2
Molecular Weight521.58 g/mol
Exact Mass521.08
IUPAC NameN-[(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
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1cccc2nsnc12)OCCO3
InChIInChI=1S/C24H19N5O5S2/c30-24-17(9-16-10-20-21(11-19(16)26-24)34-8-7-33-20)14-29(13-15-3-2-6-25-12-15)36(31,32)22-5-1-4-18-23(22)28-35-27-18/h1-6,9-12H,7-8,13-14H2,(H,26,30)
InChIKeyCLXJTHBWBVXWEO-UHFFFAOYSA-N
XLogP3.09
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

4-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1165698
N-benzyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1161605
5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 1170069
ethyl 3-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 1165690
N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3184229
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
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3186082
N-(2-hydroxyethyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3186083
N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1168680
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3183991
N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1165641
2-chloro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1164942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1cccc2nsnc12)OCCO3.
What is the InChIKey of 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?
The InChIKey is CLXJTHBWBVXWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O5S2/c30-24-17(9-16-10-20-21(11-19(16)26-24)34-8-7-33-20)14-29(13-15-3-2-6-25-12-15)36(31,32)22-5-1-4-18-23(22)28-35-27-18/h1-6,9-12H,7-8,13-14H2,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 521.58 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3184314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).