N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide

C9H18BrNO3S — CID 104522292

IUPACN-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide
SMILESCC(C)N(CCBr)C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H18BrNO3S/c1-7(2)11(6-5-10)9(12)8(3)15(4,13)14/h7-8H,5-6H2,1-4H3
InChIKeyKODKBMLEIGTSLW-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.05
Rot. Bonds5

About N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide

N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide (PubChem CID 104522292) has the molecular formula C9H18BrNO3S and a molecular weight of 300.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide
PubChem CID104522292
Molecular FormulaC9H18BrNO3S
Molecular Weight300.22 g/mol
Exact Mass299.02
IUPAC NameN-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide
SMILESCC(C)N(CCBr)C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H18BrNO3S/c1-7(2)11(6-5-10)9(12)8(3)15(4,13)14/h7-8H,5-6H2,1-4H3
InChIKeyKODKBMLEIGTSLW-UHFFFAOYSA-N
XLogP1.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 51.05
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-methylsulfonylpropanamide
CID 104522298
N-(2-bromoethyl)-2-methyl-N-propan-2-ylpentanamide
CID 80666613
N-(5-bromopentyl)-N-methyl-2-methylsulfonylpropanamide
CID 107205893
N,N-bis(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115772414
N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide
CID 104520204
N-(2-bromoethyl)-2-methyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 80666606
N-(2-bromoethyl)-N-propan-2-ylnonanamide
CID 80665371
2-[2-methylpropyl(2-methylsulfonylpropanoyl)amino]acetic acid
CID 115730555
N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide
CID 112686400
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-methylsulfonylpropanamide
CID 115772770
N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide
CID 80665156
(2S)-N-butyl-2-methylsulfonyl-N-[(1R)-1-phenylpropyl]propanamide
CID 95627859

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide?
The IUPAC name of N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide (CID 104522292) is N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide.
What is the SMILES notation for N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide?
The canonical SMILES for N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide is CC(C)N(CCBr)C(=O)C(C)S(C)(=O)=O.
What is the InChIKey of N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide?
The InChIKey is KODKBMLEIGTSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO3S/c1-7(2)11(6-5-10)9(12)8(3)15(4,13)14/h7-8H,5-6H2,1-4H3.
What are the key properties of N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide?
N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide has a molecular weight of 300.22 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 104522292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).