N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide

C11H22BrNO3S — CID 80669264

IUPACN-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)CC1CCCO1
InChIInChI=1S/C11H22BrNO3S/c1-2-3-7-13(8-6-12)17(14,15)10-11-5-4-9-16-11/h11H,2-10H2,1H3
InChIKeyIWXWCOBETKVOCY-UHFFFAOYSA-N
MW328.27 g/mol
LogP1.99
Rot. Bonds8

About N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide

N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide (PubChem CID 80669264) has the molecular formula C11H22BrNO3S and a molecular weight of 328.27 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide
PubChem CID80669264
Molecular FormulaC11H22BrNO3S
Molecular Weight328.27 g/mol
Exact Mass327.05
IUPAC NameN-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)CC1CCCO1
InChIInChI=1S/C11H22BrNO3S/c1-2-3-7-13(8-6-12)17(14,15)10-11-5-4-9-16-11/h11H,2-10H2,1H3
InChIKeyIWXWCOBETKVOCY-UHFFFAOYSA-N
XLogP1.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 51.99
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-butyl-1-(oxolan-2-yl)methanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide (CID 80669264) is N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide is CCCCN(CCBr)S(=O)(=O)CC1CCCO1.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide?
The InChIKey is IWXWCOBETKVOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO3S/c1-2-3-7-13(8-6-12)17(14,15)10-11-5-4-9-16-11/h11H,2-10H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide?
N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide has a molecular weight of 328.27 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide is sourced from PubChem (CID 80669264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).