4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide

C12H14N4O3S — CID 22101399

IUPAC4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(C#N)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C12H14N4O3S/c1-3-7-4-8(6-13)10(20(2,18)19)5-9(7)11(17)16-12(14)15/h4-5H,3H2,1-2H3,(H4,14,15,16,17)
InChIKeyDYVWRAKIDVAEBW-UHFFFAOYSA-N
MW294.34 g/mol
LogP-0.06
Rot. Bonds3

About 4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide

4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (PubChem CID 22101399) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
PubChem CID22101399
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(C#N)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C12H14N4O3S/c1-3-7-4-8(6-13)10(20(2,18)19)5-9(7)11(17)16-12(14)15/h4-5H,3H2,1-2H3,(H4,14,15,16,17)
InChIKeyDYVWRAKIDVAEBW-UHFFFAOYSA-N
XLogP-0.06
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 5-0.06
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-ethyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (CID 22101399) is 4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is CCc1cc(C#N)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The InChIKey is DYVWRAKIDVAEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-3-7-4-8(6-13)10(20(2,18)19)5-9(7)11(17)16-12(14)15/h4-5H,3H2,1-2H3,(H4,14,15,16,17).
What are the key properties of 4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide has a molecular weight of 294.34 g/mol, XLogP of -0.06, 3 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-ethyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 22101399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).