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

C16H16FN3O3S — CID 10712767

IUPACN-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(-c2ccc(F)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H16FN3O3S/c1-9-7-13(10-3-5-11(17)6-4-10)14(24(2,22)23)8-12(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeySWTBHHBDTZMFAT-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.62
Rot. Bonds3

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

N-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 10712767) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide
PubChem CID10712767
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC NameN-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(-c2ccc(F)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H16FN3O3S/c1-9-7-13(10-3-5-11(17)6-4-10)14(24(2,22)23)8-12(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeySWTBHHBDTZMFAT-UHFFFAOYSA-N
XLogP1.62
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.62
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)-4-(4-fluorophenyl)-2-methyl-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)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide (CID 10712767) is N-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(-c2ccc(F)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is SWTBHHBDTZMFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c1-9-7-13(10-3-5-11(17)6-4-10)14(24(2,22)23)8-12(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21).
What are the key properties of N-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 349.39 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10712767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).