3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide

C17H18N2O3S — CID 2989947

IUPAC3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide
SMILESCc1ccc(SCCNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-3-6-15(7-4-12)23-10-9-18-17(20)14-5-8-16(19(21)22)13(2)11-14/h3-8,11H,9-10H2,1-2H3,(H,18,20)
InChIKeyGBOYZLUWSTYECS-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.73
Rot. Bonds6

About 3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide

3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide (PubChem CID 2989947) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide
PubChem CID2989947
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide
SMILESCc1ccc(SCCNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-3-6-15(7-4-12)23-10-9-18-17(20)14-5-8-16(19(21)22)13(2)11-14/h3-8,11H,9-10H2,1-2H3,(H,18,20)
InChIKeyGBOYZLUWSTYECS-UHFFFAOYSA-N
XLogP3.73
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide (CID 2989947) is 3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide is Cc1ccc(SCCNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of 3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide?
The InChIKey is GBOYZLUWSTYECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-3-6-15(7-4-12)23-10-9-18-17(20)14-5-8-16(19(21)22)13(2)11-14/h3-8,11H,9-10H2,1-2H3,(H,18,20).
What are the key properties of 3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide?
3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide has a molecular weight of 330.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-nitrobenzamide is sourced from PubChem (CID 2989947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).