4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide

C12H15ClN2O3S — CID 114217633

IUPAC4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
SMILESCSCCCN(C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O3S/c1-14(6-3-7-19-2)12(16)9-4-5-10(13)11(8-9)15(17)18/h4-5,8H,3,6-7H2,1-2H3
InChIKeyLZELVFYQSCZKKT-UHFFFAOYSA-N
MW302.78 g/mol
LogP3.07
Rot. Bonds6

About 4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide

4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide (PubChem CID 114217633) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
PubChem CID114217633
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
SMILESCSCCCN(C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O3S/c1-14(6-3-7-19-2)12(16)9-4-5-10(13)11(8-9)15(17)18/h4-5,8H,3,6-7H2,1-2H3
InChIKeyLZELVFYQSCZKKT-UHFFFAOYSA-N
XLogP3.07
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 53.07
H-Bond Donors ≤ 50
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

4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115636279
4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 46629079
4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
CID 114036777
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
CID 82781655
4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046946
N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide
CID 112837362
4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 64519190
N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide
CID 55898199
N-butyl-4-fluoro-N-methyl-3-nitrobenzamide
CID 43244068
3-chloro-4-hydroxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112698184
1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170895974
4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 60666102

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide (CID 114217633) is 4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide is CSCCCN(C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide?
The InChIKey is LZELVFYQSCZKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-14(6-3-7-19-2)12(16)9-4-5-10(13)11(8-9)15(17)18/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide?
4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide has a molecular weight of 302.78 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 114217633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).