3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide

C15H12N4O6S — CID 43025503

IUPAC3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O6S/c16-15(21)9-1-6-13(12(7-9)19(24)25)26-8-14(20)17-10-2-4-11(5-3-10)18(22)23/h1-7H,8H2,(H2,16,21)(H,17,20)
InChIKeyODLINQWGSAJPJA-UHFFFAOYSA-N
MW376.35 g/mol
LogP2.33
Rot. Bonds7

About 3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide

3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 43025503) has the molecular formula C15H12N4O6S and a molecular weight of 376.35 g/mol. Its IUPAC name is 3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound Name3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID43025503
Molecular FormulaC15H12N4O6S
Molecular Weight376.35 g/mol
Exact Mass376.05
IUPAC Name3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O6S/c16-15(21)9-1-6-13(12(7-9)19(24)25)26-8-14(20)17-10-2-4-11(5-3-10)18(22)23/h1-7H,8H2,(H2,16,21)(H,17,20)
InChIKeyODLINQWGSAJPJA-UHFFFAOYSA-N
XLogP2.33
TPSA158.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-nitroanilino)-2-oxoethyl]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-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907
4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 16796890
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26908207
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55800242

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of 3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide (CID 43025503) is 3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for 3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for 3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide is NC(=O)c1ccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is ODLINQWGSAJPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O6S/c16-15(21)9-1-6-13(12(7-9)19(24)25)26-8-14(20)17-10-2-4-11(5-3-10)18(22)23/h1-7H,8H2,(H2,16,21)(H,17,20).
What are the key properties of 3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide?
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 376.35 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 43025503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).