N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide

C15H14F2N4O3S — CID 18919971

IUPACN-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(C(F)F)cc1-c1cccnc1
InChIInChI=1S/C15H14F2N4O3S/c1-25(23,24)12-6-11(14(22)21-15(18)19)10(13(16)17)5-9(12)8-3-2-4-20-7-8/h2-7,13H,1H3,(H4,18,19,21,22)
InChIKeyUYCHKWHVLJJJMD-UHFFFAOYSA-N
MW368.37 g/mol
LogP1.50
Rot. Bonds4

About N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide

N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide (PubChem CID 18919971) has the molecular formula C15H14F2N4O3S and a molecular weight of 368.37 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide
PubChem CID18919971
Molecular FormulaC15H14F2N4O3S
Molecular Weight368.37 g/mol
Exact Mass368.08
IUPAC NameN-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(C(F)F)cc1-c1cccnc1
InChIInChI=1S/C15H14F2N4O3S/c1-25(23,24)12-6-11(14(22)21-15(18)19)10(13(16)17)5-9(12)8-3-2-4-20-7-8/h2-7,13H,1H3,(H4,18,19,21,22)
InChIKeyUYCHKWHVLJJJMD-UHFFFAOYSA-N
XLogP1.50
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 51.50
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-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide (CID 18919971) is N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(C(F)F)cc1-c1cccnc1.
What is the InChIKey of N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide?
The InChIKey is UYCHKWHVLJJJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O3S/c1-25(23,24)12-6-11(14(22)21-15(18)19)10(13(16)17)5-9(12)8-3-2-4-20-7-8/h2-7,13H,1H3,(H4,18,19,21,22).
What are the key properties of N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide?
N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide has a molecular weight of 368.37 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide is sourced from PubChem (CID 18919971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).