N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide

C7H16BrNO3S — CID 80666896

IUPACN-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide
SMILESCOCCS(=O)(=O)N(C)CC(C)Br
InChIInChI=1S/C7H16BrNO3S/c1-7(8)6-9(2)13(10,11)5-4-12-3/h7H,4-6H2,1-3H3
InChIKeyPXOVVFDONOXKIM-UHFFFAOYSA-N
MW274.18 g/mol
LogP0.68
Rot. Bonds6

About N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide

N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide (PubChem CID 80666896) has the molecular formula C7H16BrNO3S and a molecular weight of 274.18 g/mol. Its IUPAC name is N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide
PubChem CID80666896
Molecular FormulaC7H16BrNO3S
Molecular Weight274.18 g/mol
Exact Mass273.00
IUPAC NameN-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide
SMILESCOCCS(=O)(=O)N(C)CC(C)Br
InChIInChI=1S/C7H16BrNO3S/c1-7(8)6-9(2)13(10,11)5-4-12-3/h7H,4-6H2,1-3H3
InChIKeyPXOVVFDONOXKIM-UHFFFAOYSA-N
XLogP0.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide?
The IUPAC name of N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide (CID 80666896) is N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide.
What is the SMILES notation for N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide?
The canonical SMILES for N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide is COCCS(=O)(=O)N(C)CC(C)Br.
What is the InChIKey of N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide?
The InChIKey is PXOVVFDONOXKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO3S/c1-7(8)6-9(2)13(10,11)5-4-12-3/h7H,4-6H2,1-3H3.
What are the key properties of N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide?
N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide has a molecular weight of 274.18 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-2-methoxy-N-methylethanesulfonamide is sourced from PubChem (CID 80666896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).