N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide

C22H19N3O4S — CID 26584159

IUPACN-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
SMILESCC(=O)Nc1cccc(NC(=O)c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H19N3O4S/c1-14-6-9-19(10-7-14)30-21-11-8-16(12-20(21)25(28)29)22(27)24-18-5-3-4-17(13-18)23-15(2)26/h3-13H,1-2H3,(H,23,26)(H,24,27)
InChIKeyUYUQKTNQRASKCB-UHFFFAOYSA-N
MW421.48 g/mol
LogP5.27
Rot. Bonds6

About N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide

N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide (PubChem CID 26584159) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
PubChem CID26584159
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC NameN-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
SMILESCC(=O)Nc1cccc(NC(=O)c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H19N3O4S/c1-14-6-9-19(10-7-14)30-21-11-8-16(12-20(21)25(28)29)22(27)24-18-5-3-4-17(13-18)23-15(2)26/h3-13H,1-2H3,(H,23,26)(H,24,27)
InChIKeyUYUQKTNQRASKCB-UHFFFAOYSA-N
XLogP5.27
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 55.27
H-Bond Donors ≤ 52
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
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7770467
4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 112761243
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721
3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 3362529
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide
CID 67040318
N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The IUPAC name of N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide (CID 26584159) is N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide is CC(=O)Nc1cccc(NC(=O)c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The InChIKey is UYUQKTNQRASKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-14-6-9-19(10-7-14)30-21-11-8-16(12-20(21)25(28)29)22(27)24-18-5-3-4-17(13-18)23-15(2)26/h3-13H,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide has a molecular weight of 421.48 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26584159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).