N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide

C9H18BrNO4S — CID 104522307

IUPACN-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide
SMILESCOCC(Br)CN(C)C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H18BrNO4S/c1-7(16(4,13)14)9(12)11(2)5-8(10)6-15-3/h7-8H,5-6H2,1-4H3
InChIKeyGJJWGMUXKGLCOK-UHFFFAOYSA-N
MW316.22 g/mol
LogP0.29
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide

N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide (PubChem CID 104522307) has the molecular formula C9H18BrNO4S and a molecular weight of 316.22 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide
PubChem CID104522307
Molecular FormulaC9H18BrNO4S
Molecular Weight316.22 g/mol
Exact Mass315.01
IUPAC NameN-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide
SMILESCOCC(Br)CN(C)C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H18BrNO4S/c1-7(16(4,13)14)9(12)11(2)5-8(10)6-15-3/h7-8H,5-6H2,1-4H3
InChIKeyGJJWGMUXKGLCOK-UHFFFAOYSA-N
XLogP0.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-3-methoxypropyl)-N-methyl-2-propan-2-yloxyacetamide
CID 112604028
N-(2-bromo-3-methoxypropyl)-N-methyldecanamide
CID 80671744
N-(2-bromo-3-methoxypropyl)-N,2-dimethylcyclopropane-1-carboxamide
CID 80671745
N-(2-bromo-3-methoxypropyl)-N-methylcyclobutanecarboxamide
CID 80671637
N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylcyclopropane-1-carboxamide
CID 107003215
N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide
CID 80673178
N-(5-bromopentyl)-N-methyl-2-methylsulfonylpropanamide
CID 107205893
N-(2-bromo-3-methoxypropyl)-N,3-dimethylbutane-1-sulfonamide
CID 80673815
N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
CID 80671004
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-methylsulfonylpropanamide
CID 115772770
N-(2-bromo-3-methoxypropyl)-3,5-dichloro-N-methylbenzamide
CID 80671670
N-(2-bromo-3-methoxypropyl)-2-cyclohexyl-N-methylacetamide
CID 80670667

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide (CID 104522307) is N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide is COCC(Br)CN(C)C(=O)C(C)S(C)(=O)=O.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide?
The InChIKey is GJJWGMUXKGLCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO4S/c1-7(16(4,13)14)9(12)11(2)5-8(10)6-15-3/h7-8H,5-6H2,1-4H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide?
N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide has a molecular weight of 316.22 g/mol, XLogP of 0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 104522307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).