1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide

C7H16BrNO3S — CID 83084523

IUPAC1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)CBr
InChIInChI=1S/C7H16BrNO3S/c1-2-3-4-9(5-6-10)13(11,12)7-8/h10H,2-7H2,1H3
InChIKeyOJXRCIXECZPPPK-UHFFFAOYSA-N
MW274.18 g/mol
LogP0.76
Rot. Bonds7

About 1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide

1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide (PubChem CID 83084523) has the molecular formula C7H16BrNO3S and a molecular weight of 274.18 g/mol. Its IUPAC name is 1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide
PubChem CID83084523
Molecular FormulaC7H16BrNO3S
Molecular Weight274.18 g/mol
Exact Mass273.00
IUPAC Name1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)CBr
InChIInChI=1S/C7H16BrNO3S/c1-2-3-4-9(5-6-10)13(11,12)7-8/h10H,2-7H2,1H3
InChIKeyOJXRCIXECZPPPK-UHFFFAOYSA-N
XLogP0.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
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 1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide (CID 83084523) is 1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide is CCCCN(CCO)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide?
The InChIKey is OJXRCIXECZPPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO3S/c1-2-3-4-9(5-6-10)13(11,12)7-8/h10H,2-7H2,1H3.
What are the key properties of 1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide?
1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide has a molecular weight of 274.18 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-butyl-N-(2-hydroxyethyl)methanesulfonamide is sourced from PubChem (CID 83084523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).