N-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide

C17H16F3N3O4S — CID 54004585

IUPACN-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide
SMILESCc1cc(S(=O)(=O)COc2cccc(C(F)(F)F)c2)ccc1C(=O)N=C(N)N
InChIInChI=1S/C17H16F3N3O4S/c1-10-7-13(5-6-14(10)15(24)23-16(21)22)28(25,26)9-27-12-4-2-3-11(8-12)17(18,19)20/h2-8H,9H2,1H3,(H4,21,22,23,24)
InChIKeyKNYJLUNYRWMPFI-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.24
Rot. Bonds5

About N-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide

N-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide (PubChem CID 54004585) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide
PubChem CID54004585
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC NameN-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide
SMILESCc1cc(S(=O)(=O)COc2cccc(C(F)(F)F)c2)ccc1C(=O)N=C(N)N
InChIInChI=1S/C17H16F3N3O4S/c1-10-7-13(5-6-14(10)15(24)23-16(21)22)28(25,26)9-27-12-4-2-3-11(8-12)17(18,19)20/h2-8H,9H2,1H3,(H4,21,22,23,24)
InChIKeyKNYJLUNYRWMPFI-UHFFFAOYSA-N
XLogP2.24
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.24
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-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide (CID 54004585) is N-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide is Cc1cc(S(=O)(=O)COc2cccc(C(F)(F)F)c2)ccc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide?
The InChIKey is KNYJLUNYRWMPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-10-7-13(5-6-14(10)15(24)23-16(21)22)28(25,26)9-27-12-4-2-3-11(8-12)17(18,19)20/h2-8H,9H2,1H3,(H4,21,22,23,24).
What are the key properties of N-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide?
N-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide has a molecular weight of 415.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-4-[[3-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide is sourced from PubChem (CID 54004585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).