N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide

C9H18BrNO3S — CID 80666116

IUPACN-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide
SMILESCC(Br)CN(C)C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18BrNO3S/c1-7(10)6-11(4)8(12)9(2,3)15(5,13)14/h7H,6H2,1-5H3
InChIKeyRVYRDSAURVQMLX-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.05
Rot. Bonds4

About N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide

N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide (PubChem CID 80666116) has the molecular formula C9H18BrNO3S and a molecular weight of 300.22 g/mol. Its IUPAC name is N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide
PubChem CID80666116
Molecular FormulaC9H18BrNO3S
Molecular Weight300.22 g/mol
Exact Mass299.02
IUPAC NameN-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide
SMILESCC(Br)CN(C)C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18BrNO3S/c1-7(10)6-11(4)8(12)9(2,3)15(5,13)14/h7H,6H2,1-5H3
InChIKeyRVYRDSAURVQMLX-UHFFFAOYSA-N
XLogP1.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
N-(2-bromopropyl)-N-methylpropanamide
CID 80665081
N-(3-amino-3-hydroxyiminopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide
CID 77015280
2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide
CID 114328285
N-(2-bromopropyl)-N-methylpentanamide
CID 80666538
2,4-dimethyl-2-methylsulfonylhexan-3-one
CID 115787951
N-(2-bromopropyl)-N-methylethanesulfonamide
CID 80671739
N-(2-bromopropyl)-N-methyloctanamide
CID 80665103
N-(2-bromopropyl)-2-(4-fluorophenyl)-N-methylacetamide
CID 80665709
N-(2-bromopropyl)-N,1-dimethylcyclohexane-1-carboxamide
CID 106828970
N-(2-bromopropyl)-1-ethyl-N-methylcyclopentane-1-carboxamide
CID 80665189
2,4-dimethyl-4-methylsulfonylpent-1-en-3-one
CID 115780896

Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide?
The IUPAC name of N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide (CID 80666116) is N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide is CC(Br)CN(C)C(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide?
The InChIKey is RVYRDSAURVQMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO3S/c1-7(10)6-11(4)8(12)9(2,3)15(5,13)14/h7H,6H2,1-5H3.
What are the key properties of N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide?
N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide has a molecular weight of 300.22 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-N,2-dimethyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 80666116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).