2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide

C10H13BrFNO4S2 — CID 78924986

IUPAC2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCN(CCS(C)(=O)=O)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C10H13BrFNO4S2/c1-13(5-6-18(2,14)15)19(16,17)10-4-3-8(12)7-9(10)11/h3-4,7H,5-6H2,1-2H3
InChIKeyXMLWLSUNZKFQNO-UHFFFAOYSA-N
MW374.25 g/mol
LogP1.25
Rot. Bonds5

About 2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide

2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide (PubChem CID 78924986) has the molecular formula C10H13BrFNO4S2 and a molecular weight of 374.25 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
PubChem CID78924986
Molecular FormulaC10H13BrFNO4S2
Molecular Weight374.25 g/mol
Exact Mass372.95
IUPAC Name2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCN(CCS(C)(=O)=O)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C10H13BrFNO4S2/c1-13(5-6-18(2,14)15)19(16,17)10-4-3-8(12)7-9(10)11/h3-4,7H,5-6H2,1-2H3
InChIKeyXMLWLSUNZKFQNO-UHFFFAOYSA-N
XLogP1.25
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 51.25
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-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide (CID 78924986) is 2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide is CN(CCS(C)(=O)=O)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The InChIKey is XMLWLSUNZKFQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO4S2/c1-13(5-6-18(2,14)15)19(16,17)10-4-3-8(12)7-9(10)11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
2-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide has a molecular weight of 374.25 g/mol, XLogP of 1.25, 5 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-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 78924986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).