N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide

C10H20BrNO3S — CID 106169039

IUPACN-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide
SMILESCCC(C)(CCBr)NC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C10H20BrNO3S/c1-5-10(3,6-7-11)12-9(13)8(2)16(4,14)15/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyZUMSIUPSQIGLOC-UHFFFAOYSA-N
MW314.25 g/mol
LogP1.49
Rot. Bonds6

About N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide

N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide (PubChem CID 106169039) has the molecular formula C10H20BrNO3S and a molecular weight of 314.25 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide
PubChem CID106169039
Molecular FormulaC10H20BrNO3S
Molecular Weight314.25 g/mol
Exact Mass313.03
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide
SMILESCCC(C)(CCBr)NC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C10H20BrNO3S/c1-5-10(3,6-7-11)12-9(13)8(2)16(4,14)15/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyZUMSIUPSQIGLOC-UHFFFAOYSA-N
XLogP1.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(1-hydroxy-2-methylbutan-2-yl)-2-methylsulfonylpropanamide
CID 115776855
N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methylsulfonylpropanamide
CID 104520531
N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide
CID 106143542
4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid
CID 112700739
2-bromo-N-(3-methylpentan-3-yl)butanamide
CID 106328360
N-(1-bromo-3-methylpentan-3-yl)-1-ethylcyclopentane-1-carboxamide
CID 106169143
N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide
CID 106168958
2-(1-adamantyl)-N-(1-bromo-3-methylpentan-3-yl)acetamide
CID 106168897
N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide
CID 106169351
N-(1-bromo-3-methylpentan-3-yl)-2-(4-methylphenyl)acetamide
CID 114153294
N-(1-bromo-3-methylpentan-3-yl)-4-tert-butylcyclohexane-1-carboxamide
CID 106169068
N-(1-amino-3-methylpentan-3-yl)-2-methylpentanamide
CID 106164528

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide (CID 106169039) is N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide is CCC(C)(CCBr)NC(=O)C(C)S(C)(=O)=O.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide?
The InChIKey is ZUMSIUPSQIGLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO3S/c1-5-10(3,6-7-11)12-9(13)8(2)16(4,14)15/h8H,5-7H2,1-4H3,(H,12,13).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide?
N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide has a molecular weight of 314.25 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide is sourced from PubChem (CID 106169039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).