N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide

C17H16F3N3O4S — CID 21463733

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H16F3N3O4S/c1-9-7-13(27-11-5-3-10(4-6-11)17(18,19)20)14(28(2,25)26)8-12(9)15(24)23-16(21)22/h3-8H,1-2H3,(H4,21,22,23,24)
InChIKeyZNXPFVATKMVKCD-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.62
Rot. Bonds4

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide (PubChem CID 21463733) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
PubChem CID21463733
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H16F3N3O4S/c1-9-7-13(27-11-5-3-10(4-6-11)17(18,19)20)14(28(2,25)26)8-12(9)15(24)23-16(21)22/h3-8H,1-2H3,(H4,21,22,23,24)
InChIKeyZNXPFVATKMVKCD-UHFFFAOYSA-N
XLogP2.62
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.62
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-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide (CID 21463733) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide is Cc1cc(Oc2ccc(C(F)(F)F)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide?
The InChIKey is ZNXPFVATKMVKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-9-7-13(27-11-5-3-10(4-6-11)17(18,19)20)14(28(2,25)26)8-12(9)15(24)23-16(21)22/h3-8H,1-2H3,(H4,21,22,23,24).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide has a molecular weight of 415.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide is sourced from PubChem (CID 21463733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).