N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide

C11H13BrN2O2S — CID 43249419

IUPACN-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide
SMILESNCCSCC(=O)NC(=O)c1ccccc1Br
InChIInChI=1S/C11H13BrN2O2S/c12-9-4-2-1-3-8(9)11(16)14-10(15)7-17-6-5-13/h1-4H,5-7,13H2,(H,14,15,16)
InChIKeyOLLURUQFRJLEHH-UHFFFAOYSA-N
MW317.21 g/mol
LogP1.40
Rot. Bonds5

About N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide

N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide (PubChem CID 43249419) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide
PubChem CID43249419
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC NameN-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide
SMILESNCCSCC(=O)NC(=O)c1ccccc1Br
InChIInChI=1S/C11H13BrN2O2S/c12-9-4-2-1-3-8(9)11(16)14-10(15)7-17-6-5-13/h1-4H,5-7,13H2,(H,14,15,16)
InChIKeyOLLURUQFRJLEHH-UHFFFAOYSA-N
XLogP1.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide?
The IUPAC name of N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide (CID 43249419) is N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide.
What is the SMILES notation for N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide?
The canonical SMILES for N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide is NCCSCC(=O)NC(=O)c1ccccc1Br.
What is the InChIKey of N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide?
The InChIKey is OLLURUQFRJLEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c12-9-4-2-1-3-8(9)11(16)14-10(15)7-17-6-5-13/h1-4H,5-7,13H2,(H,14,15,16).
What are the key properties of N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide?
N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide has a molecular weight of 317.21 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylsulfanyl)acetyl]-2-bromobenzamide is sourced from PubChem (CID 43249419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).