N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide

C8H16BrF2NO3S — CID 107492733

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)N(CCBr)CC(F)F
InChIInChI=1S/C8H16BrF2NO3S/c1-15-5-2-6-16(13,14)12(4-3-9)7-8(10)11/h8H,2-7H2,1H3
InChIKeyKRHALTMGNZSRFR-UHFFFAOYSA-N
MW324.19 g/mol
LogP1.31
Rot. Bonds9

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide (PubChem CID 107492733) has the molecular formula C8H16BrF2NO3S and a molecular weight of 324.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide
PubChem CID107492733
Molecular FormulaC8H16BrF2NO3S
Molecular Weight324.19 g/mol
Exact Mass323.00
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)N(CCBr)CC(F)F
InChIInChI=1S/C8H16BrF2NO3S/c1-15-5-2-6-16(13,14)12(4-3-9)7-8(10)11/h8H,2-7H2,1H3
InChIKeyKRHALTMGNZSRFR-UHFFFAOYSA-N
XLogP1.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide (CID 107492733) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide?
The InChIKey is KRHALTMGNZSRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrF2NO3S/c1-15-5-2-6-16(13,14)12(4-3-9)7-8(10)11/h8H,2-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide has a molecular weight of 324.19 g/mol, XLogP of 1.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 107492733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).