N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide

C9H16BrNO3S — CID 104522432

IUPACN-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCC(Br)C1CC1)S(C)(=O)=O
InChIInChI=1S/C9H16BrNO3S/c1-6(15(2,13)14)9(12)11-5-8(10)7-3-4-7/h6-8H,3-5H2,1-2H3,(H,11,12)
InChIKeyOEGILBKWSJEHRS-UHFFFAOYSA-N
MW298.20 g/mol
LogP0.71
Rot. Bonds5

About N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide

N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide (PubChem CID 104522432) has the molecular formula C9H16BrNO3S and a molecular weight of 298.20 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide
PubChem CID104522432
Molecular FormulaC9H16BrNO3S
Molecular Weight298.20 g/mol
Exact Mass297.00
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCC(Br)C1CC1)S(C)(=O)=O
InChIInChI=1S/C9H16BrNO3S/c1-6(15(2,13)14)9(12)11-5-8(10)7-3-4-7/h6-8H,3-5H2,1-2H3,(H,11,12)
InChIKeyOEGILBKWSJEHRS-UHFFFAOYSA-N
XLogP0.71
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 50.71
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

N-(2-bromo-2-cyclopropylethyl)-2-ethylbutanamide
CID 114315794
N-(2-bromo-2-cyclopropylethyl)methanesulfonamide
CID 114294506
N-(2-aminopentyl)-2-methylsulfonylpropanamide
CID 115737770
N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide
CID 104522412
N-[[2-(bromomethyl)cyclopentyl]methyl]-2-methylsulfonylpropanamide
CID 104522440
N-(2-bromo-2-cyclopropylethyl)cyclopropanecarboxamide
CID 114315724
3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 115924085
2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid
CID 104517676
N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide
CID 106133562
N-(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115582870
N-(2-bromo-2-cyclopropylethyl)-3,3-dimethylbutanamide
CID 114315961
N-(4-amino-2-methylbutyl)-2-methylsulfonylpropanamide
CID 104522528

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide (CID 104522432) is N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide is CC(C(=O)NCC(Br)C1CC1)S(C)(=O)=O.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide?
The InChIKey is OEGILBKWSJEHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3S/c1-6(15(2,13)14)9(12)11-5-8(10)7-3-4-7/h6-8H,3-5H2,1-2H3,(H,11,12).
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide?
N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide has a molecular weight of 298.20 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide is sourced from PubChem (CID 104522432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).