4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

C13H17N3O3S — CID 18936996

IUPAC4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(C2CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C13H17N3O3S/c1-7-5-10(8-3-4-8)11(20(2,18)19)6-9(7)12(17)16-13(14)15/h5-6,8H,3-4H2,1-2H3,(H4,14,15,16,17)
InChIKeyQJZLKZMGLXAXQQ-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.69
Rot. Bonds3

About 4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 18936996) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID18936996
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(C2CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C13H17N3O3S/c1-7-5-10(8-3-4-8)11(20(2,18)19)6-9(7)12(17)16-13(14)15/h5-6,8H,3-4H2,1-2H3,(H4,14,15,16,17)
InChIKeyQJZLKZMGLXAXQQ-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
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-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 18936996) is 4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(C2CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is QJZLKZMGLXAXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-7-5-10(8-3-4-8)11(20(2,18)19)6-9(7)12(17)16-13(14)15/h5-6,8H,3-4H2,1-2H3,(H4,14,15,16,17).
What are the key properties of 4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 295.36 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18936996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).