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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Related Compounds

4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 15228000
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide
CID 22877127
N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide
CID 19360290
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide
CID 57134459
4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 19688208
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
CID 70266490
N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide
CID 67588461
4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 19096157
4-(2-methylpropoxy)benzene-1,3-dicarboxamide
CID 162371646
N-(diaminomethylidene)-4-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788835

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).