N-(2-bromoethyl)-N-propyloxane-4-sulfonamide

C10H20BrNO3S — CID 80672077

IUPACN-(2-bromoethyl)-N-propyloxane-4-sulfonamide
SMILESCCCN(CCBr)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C10H20BrNO3S/c1-2-6-12(7-5-11)16(13,14)10-3-8-15-9-4-10/h10H,2-9H2,1H3
InChIKeyKBJGGYNWBUMLGS-UHFFFAOYSA-N
MW314.25 g/mol
LogP1.60
Rot. Bonds6

About N-(2-bromoethyl)-N-propyloxane-4-sulfonamide

N-(2-bromoethyl)-N-propyloxane-4-sulfonamide (PubChem CID 80672077) has the molecular formula C10H20BrNO3S and a molecular weight of 314.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-propyloxane-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-propyloxane-4-sulfonamide
PubChem CID80672077
Molecular FormulaC10H20BrNO3S
Molecular Weight314.25 g/mol
Exact Mass313.03
IUPAC NameN-(2-bromoethyl)-N-propyloxane-4-sulfonamide
SMILESCCCN(CCBr)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C10H20BrNO3S/c1-2-6-12(7-5-11)16(13,14)10-3-8-15-9-4-10/h10H,2-9H2,1H3
InChIKeyKBJGGYNWBUMLGS-UHFFFAOYSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 51.60
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-propyloxane-4-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-propyloxane-4-sulfonamide (CID 80672077) is N-(2-bromoethyl)-N-propyloxane-4-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-propyloxane-4-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-propyloxane-4-sulfonamide is CCCN(CCBr)S(=O)(=O)C1CCOCC1.
What is the InChIKey of N-(2-bromoethyl)-N-propyloxane-4-sulfonamide?
The InChIKey is KBJGGYNWBUMLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO3S/c1-2-6-12(7-5-11)16(13,14)10-3-8-15-9-4-10/h10H,2-9H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-propyloxane-4-sulfonamide?
N-(2-bromoethyl)-N-propyloxane-4-sulfonamide has a molecular weight of 314.25 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-propyloxane-4-sulfonamide is sourced from PubChem (CID 80672077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).