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

C18H19F3N4O4S — CID 152677002

IUPAC4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)Cc1cc(N)ccc1Oc1ccc(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C18H19F3N4O4S/c1-2-30(27,28)9-11-7-12(22)4-6-14(11)29-15-5-3-10(16(26)25-17(23)24)8-13(15)18(19,20)21/h3-8H,2,9,22H2,1H3,(H4,23,24,25,26)
InChIKeyZMSQYUDQKZEZGC-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.43
Rot. Bonds6

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

4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 152677002) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID152677002
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC Name4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)Cc1cc(N)ccc1Oc1ccc(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C18H19F3N4O4S/c1-2-30(27,28)9-11-7-12(22)4-6-14(11)29-15-5-3-10(16(26)25-17(23)24)8-13(15)18(19,20)21/h3-8H,2,9,22H2,1H3,(H4,23,24,25,26)
InChIKeyZMSQYUDQKZEZGC-UHFFFAOYSA-N
XLogP2.43
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 152677002) is 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is CCS(=O)(=O)Cc1cc(N)ccc1Oc1ccc(C(=O)N=C(N)N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is ZMSQYUDQKZEZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S/c1-2-30(27,28)9-11-7-12(22)4-6-14(11)29-15-5-3-10(16(26)25-17(23)24)8-13(15)18(19,20)21/h3-8H,2,9,22H2,1H3,(H4,23,24,25,26).
What are the key properties of 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 444.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(ethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 152677002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).