[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide

C17H13N6O2S2- — CID 2021628

IUPAC[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide
SMILESC=CC[N-]c1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H13N6O2S2/c1-2-10-18-16-17(20-12-7-4-3-6-11(12)19-16)23-27(24,25)14-9-5-8-13-15(14)22-26-21-13/h2-9H,1,10H2,(H-,18,19,20,23)/q-1
InChIKeyWNMRLAGBCNDATB-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.63
Rot. Bonds6

About [3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide

[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide (PubChem CID 2021628) has the molecular formula C17H13N6O2S2- and a molecular weight of 397.47 g/mol. Its IUPAC name is [3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide.

Molecular Properties

Compound Name[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide
PubChem CID2021628
Molecular FormulaC17H13N6O2S2-
Molecular Weight397.47 g/mol
Exact Mass397.05
IUPAC Name[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide
SMILESC=CC[N-]c1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H13N6O2S2/c1-2-10-18-16-17(20-12-7-4-3-6-11(12)19-16)23-27(24,25)14-9-5-8-13-15(14)22-26-21-13/h2-9H,1,10H2,(H-,18,19,20,23)/q-1
InChIKeyWNMRLAGBCNDATB-UHFFFAOYSA-N
XLogP3.63
TPSA111.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3109773
N-[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 2002674
N-[3-(3-ethoxypropylamino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 2010715
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1402906
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
N-[(2-bromophenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 61413865
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid
CID 10000157
N-[2-(difluoromethoxy)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 8933439
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
N-(1H-pyrazol-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 61394195
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696

Frequently Asked Questions

What is the IUPAC name of [3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide?
The IUPAC name of [3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide (CID 2021628) is [3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide.
What is the SMILES notation for [3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide?
The canonical SMILES for [3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide is C=CC[N-]c1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of [3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide?
The InChIKey is WNMRLAGBCNDATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N6O2S2/c1-2-10-18-16-17(20-12-7-4-3-6-11(12)19-16)23-27(24,25)14-9-5-8-13-15(14)22-26-21-13/h2-9H,1,10H2,(H-,18,19,20,23)/q-1.
What are the key properties of [3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide?
[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide has a molecular weight of 397.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)quinoxalin-2-yl]-prop-2-enylazanide is sourced from PubChem (CID 2021628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).