N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide

C11H11N3O4S — CID 43315997

IUPACN-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C(=O)NCC#N)cc1
InChIInChI=1S/C11H11N3O4S/c1-19(17,18)9-4-2-8(3-5-9)14-11(16)10(15)13-7-6-12/h2-5H,7H2,1H3,(H,13,15)(H,14,16)
InChIKeyFFSMHEUPGLXIMO-UHFFFAOYSA-N
MW281.29 g/mol
LogP-0.33
Rot. Bonds3

About N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide

N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide (PubChem CID 43315997) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide
PubChem CID43315997
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC NameN-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C(=O)NCC#N)cc1
InChIInChI=1S/C11H11N3O4S/c1-19(17,18)9-4-2-8(3-5-9)14-11(16)10(15)13-7-6-12/h2-5H,7H2,1H3,(H,13,15)(H,14,16)
InChIKeyFFSMHEUPGLXIMO-UHFFFAOYSA-N
XLogP-0.33
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
CID 43315681
(E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 144781323
N-(cyanomethyl)-N'-(3,4-dichlorophenyl)oxamide
CID 43315781
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 54690645
2-methoxy-N-(4-methylsulfonylphenyl)propanamide
CID 47300837
N-(4-cyanophenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771370
N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide
CID 79767470
N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide
CID 107621880
N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide
CID 43316088
N-(cyanomethyl)-N'-pyridin-3-yloxamide
CID 43315640
1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
CID 110774671

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide?
The IUPAC name of N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide (CID 43315997) is N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide is CS(=O)(=O)c1ccc(NC(=O)C(=O)NCC#N)cc1.
What is the InChIKey of N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide?
The InChIKey is FFSMHEUPGLXIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-19(17,18)9-4-2-8(3-5-9)14-11(16)10(15)13-7-6-12/h2-5H,7H2,1H3,(H,13,15)(H,14,16).
What are the key properties of N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide?
N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide has a molecular weight of 281.29 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide is sourced from PubChem (CID 43315997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).