N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide

C9H11N3O4S — CID 23359361

IUPACN-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1O
InChIInChI=1S/C9H11N3O4S/c1-17(15,16)7-4-5(2-3-6(7)13)8(14)12-9(10)11/h2-4,13H,1H3,(H4,10,11,12,14)
InChIKeyGBYNCBMEFJBAOM-UHFFFAOYSA-N
MW257.27 g/mol
LogP-0.79
Rot. Bonds2

About N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide

N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide (PubChem CID 23359361) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
PubChem CID23359361
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC NameN-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1O
InChIInChI=1S/C9H11N3O4S/c1-17(15,16)7-4-5(2-3-6(7)13)8(14)12-9(10)11/h2-4,13H,1H3,(H4,10,11,12,14)
InChIKeyGBYNCBMEFJBAOM-UHFFFAOYSA-N
XLogP-0.79
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 19688208
N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide
CID 19096152
4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 15228000
N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide
CID 22877127
4-chloro-N-(diaminomethylidene)-3-sulfamoylbenzamide;hydrochloride
CID 19096090
4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 19096157
4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride
CID 23359303
4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
CID 19377835
4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 21469769
N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide
CID 19360290
4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide
CID 19096033

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide (CID 23359361) is N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1O.
What is the InChIKey of N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide?
The InChIKey is GBYNCBMEFJBAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-17(15,16)7-4-5(2-3-6(7)13)8(14)12-9(10)11/h2-4,13H,1H3,(H4,10,11,12,14).
What are the key properties of N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide has a molecular weight of 257.27 g/mol, XLogP of -0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide is sourced from PubChem (CID 23359361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).