N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide

C14H19FN4O3S — CID 18920070

IUPACN-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(F)cc1N1CCCCC1
InChIInChI=1S/C14H19FN4O3S/c1-23(21,22)12-7-9(13(20)18-14(16)17)10(15)8-11(12)19-5-3-2-4-6-19/h7-8H,2-6H2,1H3,(H4,16,17,18,20)
InChIKeyXEQGQFCBETYZNO-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.63
Rot. Bonds3

About N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide

N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide (PubChem CID 18920070) has the molecular formula C14H19FN4O3S and a molecular weight of 342.40 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide
PubChem CID18920070
Molecular FormulaC14H19FN4O3S
Molecular Weight342.40 g/mol
Exact Mass342.12
IUPAC NameN-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(F)cc1N1CCCCC1
InChIInChI=1S/C14H19FN4O3S/c1-23(21,22)12-7-9(13(20)18-14(16)17)10(15)8-11(12)19-5-3-2-4-6-19/h7-8H,2-6H2,1H3,(H4,16,17,18,20)
InChIKeyXEQGQFCBETYZNO-UHFFFAOYSA-N
XLogP0.63
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.63
H-Bond Donors ≤ 52
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)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide (CID 18920070) is N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(F)cc1N1CCCCC1.
What is the InChIKey of N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide?
The InChIKey is XEQGQFCBETYZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O3S/c1-23(21,22)12-7-9(13(20)18-14(16)17)10(15)8-11(12)19-5-3-2-4-6-19/h7-8H,2-6H2,1H3,(H4,16,17,18,20).
What are the key properties of N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide?
N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide has a molecular weight of 342.40 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 18920070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).