N-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide

C21H18N2O3S — CID 1332255

IUPACN-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
SMILESCc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C21H18N2O3S/c1-14-7-12-19(15(2)13-14)22-21(24)18-5-3-4-6-20(18)27-17-10-8-16(9-11-17)23(25)26/h3-13H,1-2H3,(H,22,24)
InChIKeyTYCQTKWJZMGXQN-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.62
Rot. Bonds5

About N-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide

N-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide (PubChem CID 1332255) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
PubChem CID1332255
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
SMILESCc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C21H18N2O3S/c1-14-7-12-19(15(2)13-14)22-21(24)18-5-3-4-6-20(18)27-17-10-8-16(9-11-17)23(25)26/h3-13H,1-2H3,(H,22,24)
InChIKeyTYCQTKWJZMGXQN-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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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide (CID 1332255) is N-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide is Cc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The InChIKey is TYCQTKWJZMGXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-14-7-12-19(15(2)13-14)22-21(24)18-5-3-4-6-20(18)27-17-10-8-16(9-11-17)23(25)26/h3-13H,1-2H3,(H,22,24).
What are the key properties of N-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
N-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide 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-(2,4-dimethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide is sourced from PubChem (CID 1332255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).