4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride

C11H13ClN4O3S — CID 67741587

IUPAC4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
SMILESCc1cc(C#N)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.Cl
InChIInChI=1S/C11H12N4O3S.ClH/c1-6-3-7(5-12)9(19(2,17)18)4-8(6)10(16)15-11(13)14;/h3-4H,1-2H3,(H4,13,14,15,16);1H
InChIKeySLKOWOQWGVAQIE-UHFFFAOYSA-N
MW316.77 g/mol
LogP0.11
Rot. Bonds2

About 4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride

4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride (PubChem CID 67741587) has the molecular formula C11H13ClN4O3S and a molecular weight of 316.77 g/mol. Its IUPAC name is 4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
PubChem CID67741587
Molecular FormulaC11H13ClN4O3S
Molecular Weight316.77 g/mol
Exact Mass316.04
IUPAC Name4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
SMILESCc1cc(C#N)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.Cl
InChIInChI=1S/C11H12N4O3S.ClH/c1-6-3-7(5-12)9(19(2,17)18)4-8(6)10(16)15-11(13)14;/h3-4H,1-2H3,(H4,13,14,15,16);1H
InChIKeySLKOWOQWGVAQIE-UHFFFAOYSA-N
XLogP0.11
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 50.11
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of 4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride (CID 67741587) is 4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for 4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for 4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride is Cc1cc(C#N)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.Cl.
What is the InChIKey of 4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride?
The InChIKey is SLKOWOQWGVAQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S.ClH/c1-6-3-7(5-12)9(19(2,17)18)4-8(6)10(16)15-11(13)14;/h3-4H,1-2H3,(H4,13,14,15,16);1H.
What are the key properties of 4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride?
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride has a molecular weight of 316.77 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 67741587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).