N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide

C15H15FN4O3S — CID 23195843

IUPACN-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C15H15FN4O3S/c1-24(22,23)13-8-9(14(21)20-15(17)18)2-7-12(13)19-11-5-3-10(16)4-6-11/h2-8,19H,1H3,(H4,17,18,20,21)
InChIKeyYBYVJQNOUKKNBU-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.39
Rot. Bonds4

About N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide

N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide (PubChem CID 23195843) has the molecular formula C15H15FN4O3S and a molecular weight of 350.38 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide
PubChem CID23195843
Molecular FormulaC15H15FN4O3S
Molecular Weight350.38 g/mol
Exact Mass350.08
IUPAC NameN-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C15H15FN4O3S/c1-24(22,23)13-8-9(14(21)20-15(17)18)2-7-12(13)19-11-5-3-10(16)4-6-11/h2-8,19H,1H3,(H4,17,18,20,21)
InChIKeyYBYVJQNOUKKNBU-UHFFFAOYSA-N
XLogP1.39
TPSA127.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.39
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide (CID 23195843) is N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Nc1ccc(F)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide?
The InChIKey is YBYVJQNOUKKNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O3S/c1-24(22,23)13-8-9(14(21)20-15(17)18)2-7-12(13)19-11-5-3-10(16)4-6-11/h2-8,19H,1H3,(H4,17,18,20,21).
What are the key properties of N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide has a molecular weight of 350.38 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(4-fluoroanilino)-3-methylsulfonylbenzamide is sourced from PubChem (CID 23195843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).