N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide

C12H17N3O3S — CID 10660637

IUPACN-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide
SMILESCc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(C)c1C
InChIInChI=1S/C12H17N3O3S/c1-6-7(2)9(11(16)15-12(13)14)5-10(8(6)3)19(4,17)18/h5H,1-4H3,(H4,13,14,15,16)
InChIKeyIGRPGBCHFYIXFR-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.43
Rot. Bonds2

About N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide (PubChem CID 10660637) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide
PubChem CID10660637
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC NameN-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide
SMILESCc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(C)c1C
InChIInChI=1S/C12H17N3O3S/c1-6-7(2)9(11(16)15-12(13)14)5-10(8(6)3)19(4,17)18/h5H,1-4H3,(H4,13,14,15,16)
InChIKeyIGRPGBCHFYIXFR-UHFFFAOYSA-N
XLogP0.43
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.43
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'}

Analyze N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide (CID 10660637) is N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide is Cc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(C)c1C.
What is the InChIKey of N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide?
The InChIKey is IGRPGBCHFYIXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-6-7(2)9(11(16)15-12(13)14)5-10(8(6)3)19(4,17)18/h5H,1-4H3,(H4,13,14,15,16).
What are the key properties of N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide has a molecular weight of 283.35 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10660637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).