2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide

C14H13BrN2O3S — CID 79046945

IUPAC2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
SMILESCN(CCc1cccs1)C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H13BrN2O3S/c1-16(7-6-11-3-2-8-21-11)14(18)12-9-10(17(19)20)4-5-13(12)15/h2-5,8-9H,6-7H2,1H3
InChIKeyKFPQGCXQGHLTLY-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.73
Rot. Bonds5

About 2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide

2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide (PubChem CID 79046945) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
PubChem CID79046945
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
SMILESCN(CCc1cccs1)C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H13BrN2O3S/c1-16(7-6-11-3-2-8-21-11)14(18)12-9-10(17(19)20)4-5-13(12)15/h2-5,8-9H,6-7H2,1H3
InChIKeyKFPQGCXQGHLTLY-UHFFFAOYSA-N
XLogP3.73
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.73
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-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 62722480
2-hydroxy-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 103800351
3-bromo-N-methyl-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 79036876
5-bromo-2-chloro-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 79036874
4-bromo-2-fluoro-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 79036891
4-amino-3-bromo-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 79494740
2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 62072619
2-amino-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 79019362
3-hydroxy-N-methyl-4-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 103712023
4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046946
4-fluoro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046947
N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733501

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide?
The IUPAC name of 2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide (CID 79046945) is 2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide is CN(CCc1cccs1)C(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide?
The InChIKey is KFPQGCXQGHLTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-16(7-6-11-3-2-8-21-11)14(18)12-9-10(17(19)20)4-5-13(12)15/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide?
2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide has a molecular weight of 369.24 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 79046945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).