N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide

C13H17N3O3S — CID 19688141

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide
SMILESC=C(C)c1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C13H17N3O3S/c1-7(2)9-5-8(3)10(12(17)16-13(14)15)6-11(9)20(4,18)19/h5-6H,1H2,2-4H3,(H4,14,15,16,17)
InChIKeyWAEMEKJABOFYHE-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.85
Rot. Bonds3

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide (PubChem CID 19688141) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide
PubChem CID19688141
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide
SMILESC=C(C)c1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C13H17N3O3S/c1-7(2)9-5-8(3)10(12(17)16-13(14)15)6-11(9)20(4,18)19/h5-6H,1H2,2-4H3,(H4,14,15,16,17)
InChIKeyWAEMEKJABOFYHE-UHFFFAOYSA-N
XLogP0.85
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.85
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 N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide (CID 19688141) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide is C=C(C)c1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide?
The InChIKey is WAEMEKJABOFYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-7(2)9-5-8(3)10(12(17)16-13(14)15)6-11(9)20(4,18)19/h5-6H,1H2,2-4H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide has a molecular weight of 295.36 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide is sourced from PubChem (CID 19688141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).