N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide

C8H14BrNO4S — CID 104700629

IUPACN-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)CBr
InChIInChI=1S/C8H14BrNO4S/c1-6(11)10-7(8(12)5-9)3-4-15(2,13)14/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyHDUXSZUJXXDPQV-UHFFFAOYSA-N
MW300.17 g/mol
LogP-0.11
Rot. Bonds6

About N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide

N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide (PubChem CID 104700629) has the molecular formula C8H14BrNO4S and a molecular weight of 300.17 g/mol. Its IUPAC name is N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound NameN-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide
PubChem CID104700629
Molecular FormulaC8H14BrNO4S
Molecular Weight300.17 g/mol
Exact Mass298.98
IUPAC NameN-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)CBr
InChIInChI=1S/C8H14BrNO4S/c1-6(11)10-7(8(12)5-9)3-4-15(2,13)14/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyHDUXSZUJXXDPQV-UHFFFAOYSA-N
XLogP-0.11
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide
CID 104700639
ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate
CID 124671880
2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide
CID 4121059
(2S)-2-acetamido-4-sulfobutanoic acid
CID 154303467
(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate
CID 91972243
2-(2-methylpropanoylamino)-4-methylsulfonyl-N-propan-2-ylbutanamide
CID 23252359
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
CID 107774368
(2S)-2-acetamido-N-(4-butylphenyl)-4-methylsulfonylbutanamide
CID 7100791
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
CID 13048615
2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
CID 4595846

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide (CID 104700629) is N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide is CC(=O)NC(CCS(C)(=O)=O)C(=O)CBr.
What is the InChIKey of N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide?
The InChIKey is HDUXSZUJXXDPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO4S/c1-6(11)10-7(8(12)5-9)3-4-15(2,13)14/h7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide?
N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide has a molecular weight of 300.17 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 104700629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).