4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide

C17H17N3O5S — CID 15228000

IUPAC4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C17H17N3O5S/c1-10(21)11-3-6-13(7-4-11)25-14-8-5-12(16(22)20-17(18)19)9-15(14)26(2,23)24/h3-9H,1-2H3,(H4,18,19,20,22)
InChIKeyGGSKFVPZBQRKDK-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.50
Rot. Bonds5

About 4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide

4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide (PubChem CID 15228000) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
PubChem CID15228000
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C17H17N3O5S/c1-10(21)11-3-6-13(7-4-11)25-14-8-5-12(16(22)20-17(18)19)9-15(14)26(2,23)24/h3-9H,1-2H3,(H4,18,19,20,22)
InChIKeyGGSKFVPZBQRKDK-UHFFFAOYSA-N
XLogP1.50
TPSA141.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
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

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)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide
CID 67588461
N-(diaminomethylidene)-4-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788835
N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide
CID 19360290
N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide
CID 19096152
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide
CID 22078551
N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide
CID 67588450
4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
CID 18788818
3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid
CID 18788755

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The IUPAC name of 4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide (CID 15228000) is 4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide is CC(=O)c1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The InChIKey is GGSKFVPZBQRKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-10(21)11-3-6-13(7-4-11)25-14-8-5-12(16(22)20-17(18)19)9-15(14)26(2,23)24/h3-9H,1-2H3,(H4,18,19,20,22).
What are the key properties of 4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide has a molecular weight of 375.41 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide is sourced from PubChem (CID 15228000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).