4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide

C21H18N2O3S — CID 1255671

IUPAC4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide
SMILESCc1ccc(SCc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H18N2O3S/c1-15-5-11-20(12-6-15)27-14-16-7-9-17(10-8-16)21(24)22-18-3-2-4-19(13-18)23(25)26/h2-13H,14H2,1H3,(H,22,24)
InChIKeyDYEYFTAQEYBLEF-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.45
Rot. Bonds6

About 4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide

4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide (PubChem CID 1255671) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide
PubChem CID1255671
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide
SMILESCc1ccc(SCc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H18N2O3S/c1-15-5-11-20(12-6-15)27-14-16-7-9-17(10-8-16)21(24)22-18-3-2-4-19(13-18)23(25)26/h2-13H,14H2,1H3,(H,22,24)
InChIKeyDYEYFTAQEYBLEF-UHFFFAOYSA-N
XLogP5.45
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.45
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

N-(3-methoxyphenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 1289534
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-(3-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 3097669
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414840
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126415995
2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21013151
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1333319
[2-(3-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856463

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide (CID 1255671) is 4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide is Cc1ccc(SCc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide?
The InChIKey is DYEYFTAQEYBLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-15-5-11-20(12-6-15)27-14-16-7-9-17(10-8-16)21(24)22-18-3-2-4-19(13-18)23(25)26/h2-13H,14H2,1H3,(H,22,24).
What are the key properties of 4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide?
4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide has a molecular weight of 378.45 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 1255671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).