N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide

C16H14N2O4S — CID 7770467

IUPACN-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O4S/c1-10(19)11-4-3-5-13(8-11)17-16(20)12-6-7-15(23-2)14(9-12)18(21)22/h3-9H,1-2H3,(H,17,20)
InChIKeyFVOOIHVSNXRWSE-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.77
Rot. Bonds5

About N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide

N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 7770467) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
PubChem CID7770467
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC NameN-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O4S/c1-10(19)11-4-3-5-13(8-11)17-16(20)12-6-7-15(23-2)14(9-12)18(21)22/h3-9H,1-2H3,(H,17,20)
InChIKeyFVOOIHVSNXRWSE-UHFFFAOYSA-N
XLogP3.77
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate
CID 156698617
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 7958703
1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65453650
4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 26177953
N-(2,4-dichlorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 4849217
N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7771079
N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 112790080
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide (CID 7770467) is N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is FVOOIHVSNXRWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-10(19)11-4-3-5-13(8-11)17-16(20)12-6-7-15(23-2)14(9-12)18(21)22/h3-9H,1-2H3,(H,17,20).
What are the key properties of N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 330.37 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 7770467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).