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

C14H19N3O3S — CID 10757276

IUPAC4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(C2CCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H19N3O3S/c1-8-6-11(9-4-3-5-9)12(21(2,19)20)7-10(8)13(18)17-14(15)16/h6-7,9H,3-5H2,1-2H3,(H4,15,16,17,18)
InChIKeyNBMCFELDYNTYOM-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.08
Rot. Bonds3

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

4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 10757276) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID10757276
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(C2CCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H19N3O3S/c1-8-6-11(9-4-3-5-9)12(21(2,19)20)7-10(8)13(18)17-14(15)16/h6-7,9H,3-5H2,1-2H3,(H4,15,16,17,18)
InChIKeyNBMCFELDYNTYOM-UHFFFAOYSA-N
XLogP1.08
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.08
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-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 10757276) is 4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(C2CCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is NBMCFELDYNTYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-8-6-11(9-4-3-5-9)12(21(2,19)20)7-10(8)13(18)17-14(15)16/h6-7,9H,3-5H2,1-2H3,(H4,15,16,17,18).
What are the key properties of 4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 309.39 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10757276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).