N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide

C25H21N3O5S — CID 23097331

IUPACN-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C1=O
InChIInChI=1S/C25H21N3O5S/c1-15-5-3-6-16(2)23(15)27-22(29)14-21(25(27)31)34-20-11-9-18(10-12-20)26-24(30)17-7-4-8-19(13-17)28(32)33/h3-13,21H,14H2,1-2H3,(H,26,30)
InChIKeyVLANERKEYAYNMJ-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.89
Rot. Bonds6

About N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide

N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 23097331) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID23097331
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC NameN-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C1=O
InChIInChI=1S/C25H21N3O5S/c1-15-5-3-6-16(2)23(15)27-22(29)14-21(25(27)31)34-20-11-9-18(10-12-20)26-24(30)17-7-4-8-19(13-17)28(32)33/h3-13,21H,14H2,1-2H3,(H,26,30)
InChIKeyVLANERKEYAYNMJ-UHFFFAOYSA-N
XLogP4.89
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-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

N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-3-methylbenzamide
CID 22776655
(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22778093
N-[4-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23098968
N-[4-[1-(2-ethyl-6-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide
CID 19059324
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23101109
N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21172386
N-[(Z)-1-(4-methylphenyl)-3-[4-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21171639
N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21171284
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 18894148
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide (CID 23097331) is N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide is Cc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C1=O.
What is the InChIKey of N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is VLANERKEYAYNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-15-5-3-6-16(2)23(15)27-22(29)14-21(25(27)31)34-20-11-9-18(10-12-20)26-24(30)17-7-4-8-19(13-17)28(32)33/h3-13,21H,14H2,1-2H3,(H,26,30).
What are the key properties of N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide?
N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 475.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 23097331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).