N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide

C14H13FN4O4S — CID 18920052

IUPACN-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(F)cc1-n1ccc(=O)cc1
InChIInChI=1S/C14H13FN4O4S/c1-24(22,23)12-6-9(13(21)18-14(16)17)10(15)7-11(12)19-4-2-8(20)3-5-19/h2-7H,1H3,(H4,16,17,18,21)
InChIKeyFFVHTSHJMRKXDE-UHFFFAOYSA-N
MW352.35 g/mol
LogP-0.21
Rot. Bonds3

About N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide

N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide (PubChem CID 18920052) has the molecular formula C14H13FN4O4S and a molecular weight of 352.35 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide
PubChem CID18920052
Molecular FormulaC14H13FN4O4S
Molecular Weight352.35 g/mol
Exact Mass352.06
IUPAC NameN-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(F)cc1-n1ccc(=O)cc1
InChIInChI=1S/C14H13FN4O4S/c1-24(22,23)12-6-9(13(21)18-14(16)17)10(15)7-11(12)19-4-2-8(20)3-5-19/h2-7H,1H3,(H4,16,17,18,21)
InChIKeyFFVHTSHJMRKXDE-UHFFFAOYSA-N
XLogP-0.21
TPSA137.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide (CID 18920052) is N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(F)cc1-n1ccc(=O)cc1.
What is the InChIKey of N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide?
The InChIKey is FFVHTSHJMRKXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O4S/c1-24(22,23)12-6-9(13(21)18-14(16)17)10(15)7-11(12)19-4-2-8(20)3-5-19/h2-7H,1H3,(H4,16,17,18,21).
What are the key properties of N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide?
N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide has a molecular weight of 352.35 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide is sourced from PubChem (CID 18920052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).