N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide

C13H19N3O4S — CID 19096152

IUPACN-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide
SMILESCC(C)COc1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C13H19N3O4S/c1-8(2)7-20-10-5-4-9(12(17)16-13(14)15)6-11(10)21(3,18)19/h4-6,8H,7H2,1-3H3,(H4,14,15,16,17)
InChIKeyLZPIKVCNZAEDKN-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.54
Rot. Bonds5

About N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide

N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide (PubChem CID 19096152) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide
PubChem CID19096152
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide
SMILESCC(C)COc1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C13H19N3O4S/c1-8(2)7-20-10-5-4-9(12(17)16-13(14)15)6-11(10)21(3,18)19/h4-6,8H,7H2,1-3H3,(H4,14,15,16,17)
InChIKeyLZPIKVCNZAEDKN-UHFFFAOYSA-N
XLogP0.54
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.54
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 N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide (CID 19096152) is N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide is CC(C)COc1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide?
The InChIKey is LZPIKVCNZAEDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8(2)7-20-10-5-4-9(12(17)16-13(14)15)6-11(10)21(3,18)19/h4-6,8H,7H2,1-3H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide has a molecular weight of 313.38 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide is sourced from PubChem (CID 19096152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).