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

C18H18F3N3O4S — CID 21463750

IUPACN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
SMILESCCc1cc(Oc2ccc(C(F)(F)F)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H18F3N3O4S/c1-3-10-8-14(28-12-6-4-11(5-7-12)18(19,20)21)15(29(2,26)27)9-13(10)16(25)24-17(22)23/h4-9H,3H2,1-2H3,(H4,22,23,24,25)
InChIKeyVELCZZUTNALJCB-UHFFFAOYSA-N
MW429.42 g/mol
LogP2.88
Rot. Bonds5

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

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide (PubChem CID 21463750) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
PubChem CID21463750
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
SMILESCCc1cc(Oc2ccc(C(F)(F)F)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H18F3N3O4S/c1-3-10-8-14(28-12-6-4-11(5-7-12)18(19,20)21)15(29(2,26)27)9-13(10)16(25)24-17(22)23/h4-9H,3H2,1-2H3,(H4,22,23,24,25)
InChIKeyVELCZZUTNALJCB-UHFFFAOYSA-N
XLogP2.88
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.88
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'}

Analyze N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide (CID 21463750) is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide is CCc1cc(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-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide?
The InChIKey is VELCZZUTNALJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c1-3-10-8-14(28-12-6-4-11(5-7-12)18(19,20)21)15(29(2,26)27)9-13(10)16(25)24-17(22)23/h4-9H,3H2,1-2H3,(H4,22,23,24,25).
What are the key properties of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide?
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide has a molecular weight of 429.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide is sourced from PubChem (CID 21463750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).