4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide

C19H21N3O4S — CID 24575004

IUPAC4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(SCCNC(=O)CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O4S/c1-13-3-7-16(8-4-13)27-10-9-20-18(23)12-21-19(24)15-6-5-14(2)17(11-15)22(25)26/h3-8,11H,9-10,12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyHGBUIYSMKGXHGN-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.85
Rot. Bonds8

About 4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide

4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 24575004) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID24575004
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(SCCNC(=O)CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O4S/c1-13-3-7-16(8-4-13)27-10-9-20-18(23)12-21-19(24)15-6-5-14(2)17(11-15)22(25)26/h3-8,11H,9-10,12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyHGBUIYSMKGXHGN-UHFFFAOYSA-N
XLogP2.85
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide 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

4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 40728196
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24647270
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
3-methoxy-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 46466206
4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 16962883
4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163264

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide (CID 24575004) is 4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide is Cc1ccc(SCCNC(=O)CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is HGBUIYSMKGXHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13-3-7-16(8-4-13)27-10-9-20-18(23)12-21-19(24)15-6-5-14(2)17(11-15)22(25)26/h3-8,11H,9-10,12H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide?
4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 387.46 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 24575004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).