N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide

C17H15N3O5S — CID 2386088

IUPACN-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide
SMILESCc1ccc(N(CC#N)C(=O)CS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15N3O5S/c1-13-5-7-14(8-6-13)19(10-9-18)17(21)12-26(24,25)16-4-2-3-15(11-16)20(22)23/h2-8,11H,10,12H2,1H3
InChIKeyIWEKRZXKYMZVGT-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.23
Rot. Bonds6

About N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide

N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide (PubChem CID 2386088) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide
PubChem CID2386088
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC NameN-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide
SMILESCc1ccc(N(CC#N)C(=O)CS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15N3O5S/c1-13-5-7-14(8-6-13)19(10-9-18)17(21)12-26(24,25)16-4-2-3-15(11-16)20(22)23/h2-8,11H,10,12H2,1H3
InChIKeyIWEKRZXKYMZVGT-UHFFFAOYSA-N
XLogP2.23
TPSA121.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide?
The IUPAC name of N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide (CID 2386088) is N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide.
What is the SMILES notation for N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide?
The canonical SMILES for N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide is Cc1ccc(N(CC#N)C(=O)CS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide?
The InChIKey is IWEKRZXKYMZVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-13-5-7-14(8-6-13)19(10-9-18)17(21)12-26(24,25)16-4-2-3-15(11-16)20(22)23/h2-8,11H,10,12H2,1H3.
What are the key properties of N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide?
N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide has a molecular weight of 373.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrophenyl)sulfonylacetamide is sourced from PubChem (CID 2386088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).