3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide

C24H22N4O5S — CID 42996357

IUPAC3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide
SMILESCC(NC(=O)c1ccccc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C24H22N4O5S/c1-15(16-7-3-2-4-8-16)26-24(31)18-9-5-6-10-19(18)27-22(29)14-34-21-12-11-17(23(25)30)13-20(21)28(32)33/h2-13,15H,14H2,1H3,(H2,25,30)(H,26,31)(H,27,29)
InChIKeyMYTMMKWKBFIXNU-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.92
Rot. Bonds9

About 3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide

3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide (PubChem CID 42996357) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide.

Molecular Properties

Compound Name3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide
PubChem CID42996357
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide
SMILESCC(NC(=O)c1ccccc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C24H22N4O5S/c1-15(16-7-3-2-4-8-16)26-24(31)18-9-5-6-10-19(18)27-22(29)14-34-21-12-11-17(23(25)30)13-20(21)28(32)33/h2-13,15H,14H2,1H3,(H2,25,30)(H,26,31)(H,27,29)
InChIKeyMYTMMKWKBFIXNU-UHFFFAOYSA-N
XLogP3.92
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide 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-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55613668
3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 4935085
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26894141
2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 119212178
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 7595701
4-[2-[2-methyl-5-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55708109
4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 31030423

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide?
The IUPAC name of 3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide (CID 42996357) is 3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide.
What is the SMILES notation for 3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide?
The canonical SMILES for 3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide is CC(NC(=O)c1ccccc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide?
The InChIKey is MYTMMKWKBFIXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-15(16-7-3-2-4-8-16)26-24(31)18-9-5-6-10-19(18)27-22(29)14-34-21-12-11-17(23(25)30)13-20(21)28(32)33/h2-13,15H,14H2,1H3,(H2,25,30)(H,26,31)(H,27,29).
What are the key properties of 3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide?
3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide has a molecular weight of 478.53 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide is sourced from PubChem (CID 42996357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).