N-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide

C8H16BrNO3S — CID 80666833

IUPACN-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)N(CCBr)C1CC1
InChIInChI=1S/C8H16BrNO3S/c1-13-6-7-14(11,12)10(5-4-9)8-2-3-8/h8H,2-7H2,1H3
InChIKeyYCXBOQBRUIDGIZ-UHFFFAOYSA-N
MW286.19 g/mol
LogP0.82
Rot. Bonds7

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

N-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide (PubChem CID 80666833) has the molecular formula C8H16BrNO3S and a molecular weight of 286.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide
PubChem CID80666833
Molecular FormulaC8H16BrNO3S
Molecular Weight286.19 g/mol
Exact Mass285.00
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)N(CCBr)C1CC1
InChIInChI=1S/C8H16BrNO3S/c1-13-6-7-14(11,12)10(5-4-9)8-2-3-8/h8H,2-7H2,1H3
InChIKeyYCXBOQBRUIDGIZ-UHFFFAOYSA-N
XLogP0.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 50.82
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-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide (CID 80666833) is N-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide is COCCS(=O)(=O)N(CCBr)C1CC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide?
The InChIKey is YCXBOQBRUIDGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO3S/c1-13-6-7-14(11,12)10(5-4-9)8-2-3-8/h8H,2-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide?
N-(2-bromoethyl)-N-cyclopropyl-2-methoxyethanesulfonamide has a molecular weight of 286.19 g/mol, XLogP of 0.82, 7 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-methoxyethanesulfonamide is sourced from PubChem (CID 80666833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).