N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide

C12H15BrN2O2S — CID 114143208

IUPACN-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide
SMILESCC(C)(CC(N)=O)NC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-12(2,6-10(14)16)15-11(17)8-5-7(18)3-4-9(8)13/h3-5,18H,6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyRFIBZRNIKUKXNY-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.12
Rot. Bonds4

About N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide

N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide (PubChem CID 114143208) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide
PubChem CID114143208
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide
SMILESCC(C)(CC(N)=O)NC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-12(2,6-10(14)16)15-11(17)8-5-7(18)3-4-9(8)13/h3-5,18H,6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyRFIBZRNIKUKXNY-UHFFFAOYSA-N
XLogP2.12
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide 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

2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 107026909
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide
CID 106098592
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-4-fluorobenzamide
CID 104579471
N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide
CID 107023003
2-bromo-N-(1-bromo-2-methylpropan-2-yl)-5-methylbenzamide
CID 114308205
3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672122
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-hydroxy-4-methylbenzamide
CID 104579469
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-bromobenzamide
CID 104579484
4-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzamide
CID 106095391
2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide
CID 107029742
2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107019385
2-bromo-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 14002103

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide?
The IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide (CID 114143208) is N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide.
What is the SMILES notation for N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide?
The canonical SMILES for N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide is CC(C)(CC(N)=O)NC(=O)c1cc(S)ccc1Br.
What is the InChIKey of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide?
The InChIKey is RFIBZRNIKUKXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-12(2,6-10(14)16)15-11(17)8-5-7(18)3-4-9(8)13/h3-5,18H,6H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide?
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide has a molecular weight of 331.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide is sourced from PubChem (CID 114143208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).