N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide

C21H18N2O3S — CID 7925842

IUPACN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C21H18N2O3S/c1-14-3-4-15(2)20(13-14)27-19-11-7-17(8-12-19)22-21(24)16-5-9-18(10-6-16)23(25)26/h3-13H,1-2H3,(H,22,24)
InChIKeyFLLXIJPKNUTNQW-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.62
Rot. Bonds5

About N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide

N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide (PubChem CID 7925842) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide
PubChem CID7925842
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C21H18N2O3S/c1-14-3-4-15(2)20(13-14)27-19-11-7-17(8-12-19)22-21(24)16-5-9-18(10-6-16)23(25)26/h3-13H,1-2H3,(H,22,24)
InChIKeyFLLXIJPKNUTNQW-UHFFFAOYSA-N
XLogP5.62
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 143657426
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 60573431
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101156
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 52694433
N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169110
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80892895
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide (CID 7925842) is N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide is Cc1ccc(C)c(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1.
What is the InChIKey of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is FLLXIJPKNUTNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-14-3-4-15(2)20(13-14)27-19-11-7-17(8-12-19)22-21(24)16-5-9-18(10-6-16)23(25)26/h3-13H,1-2H3,(H,22,24).
What are the key properties of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide?
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 378.45 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 7925842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).