4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide

C13H17N3O3S — CID 19688208

IUPAC4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCC/C=C/c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C13H17N3O3S/c1-3-4-5-9-6-7-10(12(17)16-13(14)15)8-11(9)20(2,18)19/h4-8H,3H2,1-2H3,(H4,14,15,16,17)/b5-4+
InChIKeyHPKWJUDEHJOYDT-SNAWJCMRSA-N
MW295.36 g/mol
LogP0.93
Rot. Bonds4

About 4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide

4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide (PubChem CID 19688208) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide
PubChem CID19688208
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCC/C=C/c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C13H17N3O3S/c1-3-4-5-9-6-7-10(12(17)16-13(14)15)8-11(9)20(2,18)19/h4-8H,3H2,1-2H3,(H4,14,15,16,17)/b5-4+
InChIKeyHPKWJUDEHJOYDT-SNAWJCMRSA-N
XLogP0.93
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The IUPAC name of 4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide (CID 19688208) is 4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide is CC/C=C/c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of 4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The InChIKey is HPKWJUDEHJOYDT-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-4-5-9-6-7-10(12(17)16-13(14)15)8-11(9)20(2,18)19/h4-8H,3H2,1-2H3,(H4,14,15,16,17)/b5-4+.
What are the key properties of 4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide has a molecular weight of 295.36 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide is sourced from PubChem (CID 19688208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).