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

C17H18N2O3S — CID 2278775

IUPAC4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide
SMILESCc1ccc(SCCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-3-7-15(8-4-12)23-10-9-18-17(20)14-6-5-13(2)16(11-14)19(21)22/h3-8,11H,9-10H2,1-2H3,(H,18,20)
InChIKeyWGISCVQGSITSAI-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.73
Rot. Bonds6

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

4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide (PubChem CID 2278775) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide
PubChem CID2278775
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide
SMILESCc1ccc(SCCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-3-7-15(8-4-12)23-10-9-18-17(20)14-6-5-13(2)16(11-14)19(21)22/h3-8,11H,9-10H2,1-2H3,(H,18,20)
InChIKeyWGISCVQGSITSAI-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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Related Compounds

3-nitro-N-(4-phenylbutyl)benzamide
CID 3106540
N,N-dimethyl-4-[(4-methylphenyl)sulfanyl]-3-nitrobenzenecarboxamide
CID 1475007
3-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24818355
4-Methyl-N-[2,2,2-trichloro-1-(4-nitro-phenylsulfanyl)-ethyl]-benzamide
CID 3093506
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)thio]-3-nitrobenzamide
CID 4095323
Benzamide, N-methyl-2-[(4-methyl-2-nitrophenyl)thio]-
CID 10946580
3-nitro-N-[2-({3-nitro-4-methylbenzoyl}amino)-1-methylethyl]-4-methylbenzamide
CID 3665251
N-(2-methyl-3-nitrophenyl)-4-{[(4-methylphenyl)thio]methyl}benzamide
CID 1251350
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475016
2-methyl-3-nitro-N-(3-phenylpropyl)benzamide
CID 2165229
2-[3-(4-methylphenyl)sulfanylpropanoylamino]-N-propan-2-ylbenzamide
CID 2197815
N-[2-(tert-butylsulfanyl)ethyl]-3-nitrobenzamide
CID 2269293

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide (CID 2278775) is 4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide is Cc1ccc(SCCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide?
The InChIKey is WGISCVQGSITSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-3-7-15(8-4-12)23-10-9-18-17(20)14-6-5-13(2)16(11-14)19(21)22/h3-8,11H,9-10H2,1-2H3,(H,18,20).
What are the key properties of 4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide?
4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-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 4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-nitrobenzamide is sourced from PubChem (CID 2278775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).