2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide

C11H13ClN2O3S — CID 112697981

IUPAC2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide
SMILESCSCCN(C)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H13ClN2O3S/c1-13(5-6-18-2)11(15)9-4-3-8(14(16)17)7-10(9)12/h3-4,7H,5-6H2,1-2H3
InChIKeyOQJFJVMWWAFSRF-UHFFFAOYSA-N
MW288.76 g/mol
LogP2.68
Rot. Bonds5

About 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide

2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide (PubChem CID 112697981) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide
PubChem CID112697981
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide
SMILESCSCCN(C)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H13ClN2O3S/c1-13(5-6-18-2)11(15)9-4-3-8(14(16)17)7-10(9)12/h3-4,7H,5-6H2,1-2H3
InChIKeyOQJFJVMWWAFSRF-UHFFFAOYSA-N
XLogP2.68
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 52.68
H-Bond Donors ≤ 50
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

2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide
CID 115640319
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
CID 103747642
2-chloro-N-methyl-4-nitro-N-phenylbenzamide
CID 799115
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 62877600
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
2-[(2-chloro-4-nitrobenzoyl)-methylamino]propanoic acid
CID 62627827
2-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 43564505
2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 9164071

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide (CID 112697981) is 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide is CSCCN(C)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide?
The InChIKey is OQJFJVMWWAFSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-13(5-6-18-2)11(15)9-4-3-8(14(16)17)7-10(9)12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide?
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide has a molecular weight of 288.76 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide is sourced from PubChem (CID 112697981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).