3-bromo-N-methylsulfonylpropanamide

C4H8BrNO3S — CID 22045909

IUPAC3-bromo-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCBr
InChIInChI=1S/C4H8BrNO3S/c1-10(8,9)6-4(7)2-3-5/h2-3H2,1H3,(H,6,7)
InChIKeyWRJVFZPKDWIPOB-UHFFFAOYSA-N
MW230.08 g/mol
LogP-0.15
Rot. Bonds3

About 3-bromo-N-methylsulfonylpropanamide

3-bromo-N-methylsulfonylpropanamide (PubChem CID 22045909) has the molecular formula C4H8BrNO3S and a molecular weight of 230.08 g/mol. Its IUPAC name is 3-bromo-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-bromo-N-methylsulfonylpropanamide
PubChem CID22045909
Molecular FormulaC4H8BrNO3S
Molecular Weight230.08 g/mol
Exact Mass228.94
IUPAC Name3-bromo-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCBr
InChIInChI=1S/C4H8BrNO3S/c1-10(8,9)6-4(7)2-3-5/h2-3H2,1H3,(H,6,7)
InChIKeyWRJVFZPKDWIPOB-UHFFFAOYSA-N
XLogP-0.15
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.08
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-methylsulfonylpropanamide
CID 14028235
[3-(methanesulfonamido)-3-oxopropyl]carbamic acid
CID 87207145
5-amino-N-methylsulfonylpentanamide
CID 103287281
3-bromo-N-methylpropanamide
CID 23033748
6-amino-4-methyl-N-methylsulfonylhexanamide
CID 103287350
2-[(2-methylpropan-2-yl)oxy]-N-methylsulfonylacetamide
CID 58895987
3-bromo-N-propylpropanamide
CID 12680973
3-[4-(difluoromethoxy)phenyl]-N-methylsulfonylpropanamide
CID 146154209
[4-(methanesulfonamido)-4-oxobutyl]-dimethyl-prop-2-ynylazanium
CID 146668937
2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N-methylsulfonylacetamide
CID 163668861
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
4-(2,5-dichlorothiophen-3-yl)-N-methylsulfonylbutanamide
CID 71971792

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methylsulfonylpropanamide?
The IUPAC name of 3-bromo-N-methylsulfonylpropanamide (CID 22045909) is 3-bromo-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-bromo-N-methylsulfonylpropanamide?
The canonical SMILES for 3-bromo-N-methylsulfonylpropanamide is CS(=O)(=O)NC(=O)CCBr.
What is the InChIKey of 3-bromo-N-methylsulfonylpropanamide?
The InChIKey is WRJVFZPKDWIPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO3S/c1-10(8,9)6-4(7)2-3-5/h2-3H2,1H3,(H,6,7).
What are the key properties of 3-bromo-N-methylsulfonylpropanamide?
3-bromo-N-methylsulfonylpropanamide has a molecular weight of 230.08 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methylsulfonylpropanamide is sourced from PubChem (CID 22045909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).