N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C19H20N6O3S2 — CID 2010715

IUPACN-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCOCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C19H20N6O3S2/c1-2-28-12-6-11-20-18-19(22-14-8-4-3-7-13(14)21-18)25-30(26,27)16-10-5-9-15-17(16)24-29-23-15/h3-5,7-10H,2,6,11-12H2,1H3,(H,20,21)(H,22,25)
InChIKeyLIDSBGZYIBKVER-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.27
Rot. Bonds9

About N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 2010715) has the molecular formula C19H20N6O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID2010715
Molecular FormulaC19H20N6O3S2
Molecular Weight444.54 g/mol
Exact Mass444.10
IUPAC NameN-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCOCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C19H20N6O3S2/c1-2-28-12-6-11-20-18-19(22-14-8-4-3-7-13(14)21-18)25-30(26,27)16-10-5-9-15-17(16)24-29-23-15/h3-5,7-10H,2,6,11-12H2,1H3,(H,20,21)(H,22,25)
InChIKeyLIDSBGZYIBKVER-UHFFFAOYSA-N
XLogP3.27
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 2002674
[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide
CID 2021628
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1402906
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202569
diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 22773021
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
N-(2,1,3-benzothiadiazol-4-ylsulfonyl)pentanamide
CID 47271327
4-methyl-N-[3-(pentylamino)quinoxalin-2-yl]benzenesulfonamide
CID 3340734
N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343954

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 2010715) is N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is CCOCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is LIDSBGZYIBKVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S2/c1-2-28-12-6-11-20-18-19(22-14-8-4-3-7-13(14)21-18)25-30(26,27)16-10-5-9-15-17(16)24-29-23-15/h3-5,7-10H,2,6,11-12H2,1H3,(H,20,21)(H,22,25).
What are the key properties of N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 444.54 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 2010715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).