1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide

C10H18BrN3O3S — CID 83084169

IUPAC1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide
SMILESN#CCCN(CCN1CCOCC1)S(=O)(=O)CBr
InChIInChI=1S/C10H18BrN3O3S/c11-10-18(15,16)14(3-1-2-12)5-4-13-6-8-17-9-7-13/h1,3-10H2
InChIKeyXFQACUMMJGPEGS-UHFFFAOYSA-N
MW340.24 g/mol
LogP0.22
Rot. Bonds7

About 1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide

1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide (PubChem CID 83084169) has the molecular formula C10H18BrN3O3S and a molecular weight of 340.24 g/mol. Its IUPAC name is 1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide
PubChem CID83084169
Molecular FormulaC10H18BrN3O3S
Molecular Weight340.24 g/mol
Exact Mass339.03
IUPAC Name1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide
SMILESN#CCCN(CCN1CCOCC1)S(=O)(=O)CBr
InChIInChI=1S/C10H18BrN3O3S/c11-10-18(15,16)14(3-1-2-12)5-4-13-6-8-17-9-7-13/h1,3-10H2
InChIKeyXFQACUMMJGPEGS-UHFFFAOYSA-N
XLogP0.22
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide (CID 83084169) is 1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide is N#CCCN(CCN1CCOCC1)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The InChIKey is XFQACUMMJGPEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3O3S/c11-10-18(15,16)14(3-1-2-12)5-4-13-6-8-17-9-7-13/h1,3-10H2.
What are the key properties of 1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide?
1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide has a molecular weight of 340.24 g/mol, XLogP of 0.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)methanesulfonamide is sourced from PubChem (CID 83084169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).