3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide

C11H14BrNO4S — CID 20688547

IUPAC3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide
SMILESCc1cc(SOOO)cc(C)c1NC(=O)CCBr
InChIInChI=1S/C11H14BrNO4S/c1-7-5-9(18-17-16-15)6-8(2)11(7)13-10(14)3-4-12/h5-6,15H,3-4H2,1-2H3,(H,13,14)
InChIKeyNPHBKASQSNAILO-UHFFFAOYSA-N
MW336.21 g/mol
LogP3.46
Rot. Bonds6

About 3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide

3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide (PubChem CID 20688547) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide
PubChem CID20688547
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide
SMILESCc1cc(SOOO)cc(C)c1NC(=O)CCBr
InChIInChI=1S/C11H14BrNO4S/c1-7-5-9(18-17-16-15)6-8(2)11(7)13-10(14)3-4-12/h5-6,15H,3-4H2,1-2H3,(H,13,14)
InChIKeyNPHBKASQSNAILO-UHFFFAOYSA-N
XLogP3.46
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide?
The IUPAC name of 3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide (CID 20688547) is 3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide.
What is the SMILES notation for 3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide?
The canonical SMILES for 3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide is Cc1cc(SOOO)cc(C)c1NC(=O)CCBr.
What is the InChIKey of 3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide?
The InChIKey is NPHBKASQSNAILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-7-5-9(18-17-16-15)6-8(2)11(7)13-10(14)3-4-12/h5-6,15H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide?
3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide has a molecular weight of 336.21 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2,6-dimethyl-4-(trioxidanylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 20688547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).