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

C18H19F3N4O4S — CID 57072021

IUPAC4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNCCS(=O)(=O)Cc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N4O4S/c19-18(20,21)14-9-12(16(26)25-17(23)24)3-6-15(14)29-13-4-1-11(2-5-13)10-30(27,28)8-7-22/h1-6,9H,7-8,10,22H2,(H4,23,24,25,26)
InChIKeyAWYZLWBWZJMSRO-UHFFFAOYSA-N
MW444.44 g/mol
LogP1.78
Rot. Bonds7

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

4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 57072021) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID57072021
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC Name4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNCCS(=O)(=O)Cc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N4O4S/c19-18(20,21)14-9-12(16(26)25-17(23)24)3-6-15(14)29-13-4-1-11(2-5-13)10-30(27,28)8-7-22/h1-6,9H,7-8,10,22H2,(H4,23,24,25,26)
InChIKeyAWYZLWBWZJMSRO-UHFFFAOYSA-N
XLogP1.78
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 57072021) is 4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is NCCS(=O)(=O)Cc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is AWYZLWBWZJMSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S/c19-18(20,21)14-9-12(16(26)25-17(23)24)3-6-15(14)29-13-4-1-11(2-5-13)10-30(27,28)8-7-22/h1-6,9H,7-8,10,22H2,(H4,23,24,25,26).
What are the key properties of 4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 444.44 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 57072021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).