2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide

C12H17BrFNO4S — CID 51979953

IUPAC2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFNO4S/c1-18-7-5-15(6-8-19-2)20(16,17)12-4-3-10(14)9-11(12)13/h3-4,9H,5-8H2,1-2H3
InChIKeyCERHCYXMPIUHPR-UHFFFAOYSA-N
MW370.24 g/mol
LogP1.87
Rot. Bonds8

About 2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide

2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide (PubChem CID 51979953) has the molecular formula C12H17BrFNO4S and a molecular weight of 370.24 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
PubChem CID51979953
Molecular FormulaC12H17BrFNO4S
Molecular Weight370.24 g/mol
Exact Mass369.00
IUPAC Name2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFNO4S/c1-18-7-5-15(6-8-19-2)20(16,17)12-4-3-10(14)9-11(12)13/h3-4,9H,5-8H2,1-2H3
InChIKeyCERHCYXMPIUHPR-UHFFFAOYSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide (CID 51979953) is 2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide is COCCN(CCOC)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The InChIKey is CERHCYXMPIUHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO4S/c1-18-7-5-15(6-8-19-2)20(16,17)12-4-3-10(14)9-11(12)13/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide?
2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide has a molecular weight of 370.24 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 51979953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).