N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide

C21H17N3O4S — CID 5006307

IUPACN-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H17N3O4S/c1-14(25)22-15-6-8-16(9-7-15)23-21(26)19-4-2-3-5-20(19)29-18-12-10-17(11-13-18)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26)
InChIKeyJOYDGICCRNYPGZ-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.96
Rot. Bonds6

About N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide

N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide (PubChem CID 5006307) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide
PubChem CID5006307
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H17N3O4S/c1-14(25)22-15-6-8-16(9-7-15)23-21(26)19-4-2-3-5-20(19)29-18-12-10-17(11-13-18)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26)
InChIKeyJOYDGICCRNYPGZ-UHFFFAOYSA-N
XLogP4.96
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.96
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

2-(methylsulfanyl)-N-(3-nitrophenyl)benzamide
CID 1254124
N-(2-methyl-5-nitrophenyl)-2-(methylthio)benzamide
CID 2228893
N-(2-methyl-3-nitrophenyl)-2-(methylthio)benzamide
CID 2242312
N-(2-Methylsulfanylphenyl)-4-nitro-benzamide
CID 877269
N-(2-methyl-3-nitrophenyl)-4-{[(4-methylphenyl)thio]methyl}benzamide
CID 1251350
N-[4-(acetylamino)phenyl]-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 1310106
N-(4-fluorophenyl)-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 1310552
N-[2-(aminocarbonyl)phenyl]-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 2191770
2-[(2-chloro-4-nitrophenyl)thio]-N-(2-ethylphenyl)benzamide
CID 2195501
4-[2-(4-Methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573090
N-(2-methyl-3-nitrophenyl)-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2904360
4-methyl-N-{2-methyl-4-[(phenylsulfanyl)methyl]phenyl}-3-nitrobenzamide
CID 2911568

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide (CID 5006307) is N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide is CC(=O)Nc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The InChIKey is JOYDGICCRNYPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-14(25)22-15-6-8-16(9-7-15)23-21(26)19-4-2-3-5-20(19)29-18-12-10-17(11-13-18)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide has a molecular weight of 407.45 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(4-nitrophenyl)sulfanylbenzamide is sourced from PubChem (CID 5006307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).