4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

C18H19F3N4O4S — CID 23302063

IUPAC4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESCC(N)S(=O)(=O)Cc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N4O4S/c1-10(22)30(27,28)9-11-2-5-13(6-3-11)29-15-7-4-12(16(26)25-17(23)24)8-14(15)18(19,20)21/h2-8,10H,9,22H2,1H3,(H4,23,24,25,26)
InChIKeyYRTHWOWGIVSVCD-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.13
Rot. Bonds6

About 4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 23302063) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID23302063
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC Name4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESCC(N)S(=O)(=O)Cc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N4O4S/c1-10(22)30(27,28)9-11-2-5-13(6-3-11)29-15-7-4-12(16(26)25-17(23)24)8-14(15)18(19,20)21/h2-8,10H,9,22H2,1H3,(H4,23,24,25,26)
InChIKeyYRTHWOWGIVSVCD-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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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Related Compounds

4-[4-(2-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 57072021
2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 85065873
N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide
CID 18788853
4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 15228000
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463733
propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate
CID 139980831
3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide
CID 22078551
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463750
[4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 22435440
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide
CID 57134459
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
CID 70266490
N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide
CID 19096152

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 23302063) is 4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is CC(N)S(=O)(=O)Cc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is YRTHWOWGIVSVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S/c1-10(22)30(27,28)9-11-2-5-13(6-3-11)29-15-7-4-12(16(26)25-17(23)24)8-14(15)18(19,20)21/h2-8,10H,9,22H2,1H3,(H4,23,24,25,26).
What are the key properties of 4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 444.44 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethylsulfonylmethyl)phenoxy]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 23302063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).