N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide

C15H13F3N4O3S — CID 18920047

IUPACN-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(C(F)(F)F)cc1-c1cccnc1
InChIInChI=1S/C15H13F3N4O3S/c1-26(24,25)12-6-10(13(23)22-14(19)20)11(15(16,17)18)5-9(12)8-3-2-4-21-7-8/h2-7H,1H3,(H4,19,20,22,23)
InChIKeyRCJKMKOEFAACSF-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.58
Rot. Bonds3

About N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide

N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide (PubChem CID 18920047) has the molecular formula C15H13F3N4O3S and a molecular weight of 386.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide
PubChem CID18920047
Molecular FormulaC15H13F3N4O3S
Molecular Weight386.36 g/mol
Exact Mass386.07
IUPAC NameN-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(C(F)(F)F)cc1-c1cccnc1
InChIInChI=1S/C15H13F3N4O3S/c1-26(24,25)12-6-10(13(23)22-14(19)20)11(15(16,17)18)5-9(12)8-3-2-4-21-7-8/h2-7H,1H3,(H4,19,20,22,23)
InChIKeyRCJKMKOEFAACSF-UHFFFAOYSA-N
XLogP1.58
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.58
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)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide (CID 18920047) is N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(C(F)(F)F)cc1-c1cccnc1.
What is the InChIKey of N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide?
The InChIKey is RCJKMKOEFAACSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3S/c1-26(24,25)12-6-10(13(23)22-14(19)20)11(15(16,17)18)5-9(12)8-3-2-4-21-7-8/h2-7H,1H3,(H4,19,20,22,23).
What are the key properties of N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide has a molecular weight of 386.36 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 18920047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).