N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide

C9H16BrNO3S — CID 104522298

IUPACN-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide
SMILESCC(C(=O)N(CCBr)C1CC1)S(C)(=O)=O
InChIInChI=1S/C9H16BrNO3S/c1-7(15(2,13)14)9(12)11(6-5-10)8-3-4-8/h7-8H,3-6H2,1-2H3
InChIKeyMZYBKQVNUAWMLO-UHFFFAOYSA-N
MW298.20 g/mol
LogP0.81
Rot. Bonds5

About N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide

N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide (PubChem CID 104522298) has the molecular formula C9H16BrNO3S and a molecular weight of 298.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide
PubChem CID104522298
Molecular FormulaC9H16BrNO3S
Molecular Weight298.20 g/mol
Exact Mass297.00
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide
SMILESCC(C(=O)N(CCBr)C1CC1)S(C)(=O)=O
InChIInChI=1S/C9H16BrNO3S/c1-7(15(2,13)14)9(12)11(6-5-10)8-3-4-8/h7-8H,3-6H2,1-2H3
InChIKeyMZYBKQVNUAWMLO-UHFFFAOYSA-N
XLogP0.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-cyclopropyl-2-methylpropanamide
CID 80665638
N-(4-aminocyclohexyl)-2-methylsulfonyl-N-propylpropanamide
CID 104520783
N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide
CID 104522292
N-(2-bromoethyl)-N-cyclohexyl-2,3-dimethylbutanamide
CID 80659315
N-(2-bromoethyl)-N-cyclopropylpropanamide
CID 80665634
N-(5-bromopentyl)-N-methyl-2-methylsulfonylpropanamide
CID 107205893
N-(2-bromoethyl)-N-cyclohexyl-4-methylpentanamide
CID 80658610
N,N-bis(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115772414
N-(2-bromoethyl)-N-cyclobutylmethanesulfonamide
CID 102873497
2-bromo-N-cyclopropyl-N-(3-methylbutyl)butanamide
CID 62854688
2-bromo-N-cyclopropyl-N-(3-methylbutyl)acetamide
CID 63679316
N-(2-bromoethyl)-N-cyclobutyl-2-ethylhexanamide
CID 102873018

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide (CID 104522298) is N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide is CC(C(=O)N(CCBr)C1CC1)S(C)(=O)=O.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide?
The InChIKey is MZYBKQVNUAWMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3S/c1-7(15(2,13)14)9(12)11(6-5-10)8-3-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide?
N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide has a molecular weight of 298.20 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopropyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 104522298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).