3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

C12H17N5O4S2 — CID 173490694

IUPAC3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
SMILESCC/N=c1\[nH][s+]([O-])nc1Nc1cccc(S(=O)(=O)N(C)C)c1O
InChIInChI=1S/C12H17N5O4S2/c1-4-13-11-12(16-22(19)15-11)14-8-6-5-7-9(10(8)18)23(20,21)17(2)3/h5-7,18H,4H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyQTVVGFVBRWKTOW-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.76
Rot. Bonds5

About 3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 173490694) has the molecular formula C12H17N5O4S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
PubChem CID173490694
Molecular FormulaC12H17N5O4S2
Molecular Weight359.43 g/mol
Exact Mass359.07
IUPAC Name3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
SMILESCC/N=c1\[nH][s+]([O-])nc1Nc1cccc(S(=O)(=O)N(C)C)c1O
InChIInChI=1S/C12H17N5O4S2/c1-4-13-11-12(16-22(19)15-11)14-8-6-5-7-9(10(8)18)23(20,21)17(2)3/h5-7,18H,4H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyQTVVGFVBRWKTOW-UHFFFAOYSA-N
XLogP0.76
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(1R)-1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 173478827
3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 173488858
6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 173479186
2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile
CID 173479429
2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173479164
4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide
CID 58597584
3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile
CID 173490675
2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid
CID 173479430
3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 135430396
3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 135475315
[3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 173479427
6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 173478943

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 173490694) is 3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is CC/N=c1\[nH][s+]([O-])nc1Nc1cccc(S(=O)(=O)N(C)C)c1O.
What is the InChIKey of 3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is QTVVGFVBRWKTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4S2/c1-4-13-11-12(16-22(19)15-11)14-8-6-5-7-9(10(8)18)23(20,21)17(2)3/h5-7,18H,4H2,1-3H3,(H,13,15)(H,14,16).
What are the key properties of 3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 359.43 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 173490694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).