4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide

C14H13ClN2O3S — CID 79046946

IUPAC4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
SMILESCN(CCc1cccs1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O3S/c1-16(7-6-11-3-2-8-21-11)14(18)10-4-5-12(15)13(9-10)17(19)20/h2-5,8-9H,6-7H2,1H3
InChIKeyXCENUVLKXUATIW-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.62
Rot. Bonds5

About 4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide

4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide (PubChem CID 79046946) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
PubChem CID79046946
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
SMILESCN(CCc1cccs1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O3S/c1-16(7-6-11-3-2-8-21-11)14(18)10-4-5-12(15)13(9-10)17(19)20/h2-5,8-9H,6-7H2,1H3
InChIKeyXCENUVLKXUATIW-UHFFFAOYSA-N
XLogP3.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.62
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

4-fluoro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046947
3-hydroxy-N-methyl-4-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 103712023
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483
4-chloro-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801544
4-amino-3,5-dichloro-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 82833096
3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 18114264
2-hydroxy-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 103800351
4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
CID 114217633
5-bromo-2-chloro-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 79036874
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide
CID 4689455
4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
CID 114036777
4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 60794318

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide?
The IUPAC name of 4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide (CID 79046946) is 4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide is CN(CCc1cccs1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide?
The InChIKey is XCENUVLKXUATIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-16(7-6-11-3-2-8-21-11)14(18)10-4-5-12(15)13(9-10)17(19)20/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide?
4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide has a molecular weight of 324.79 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 79046946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).