2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

C11H15BrFNO3S2 — CID 103835590

IUPAC2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNO3S2/c1-11(15,7-18-2)6-14-19(16,17)10-4-3-8(13)5-9(10)12/h3-5,14-15H,6-7H2,1-2H3
InChIKeyIIQVMKHLDVSIKD-UHFFFAOYSA-N
MW372.28 g/mol
LogP1.98
Rot. Bonds6

About 2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 103835590) has the molecular formula C11H15BrFNO3S2 and a molecular weight of 372.28 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID103835590
Molecular FormulaC11H15BrFNO3S2
Molecular Weight372.28 g/mol
Exact Mass370.97
IUPAC Name2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNO3S2/c1-11(15,7-18-2)6-14-19(16,17)10-4-3-8(13)5-9(10)12/h3-5,14-15H,6-7H2,1-2H3
InChIKeyIIQVMKHLDVSIKD-UHFFFAOYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(2,3-dihydroxy-2-methylpropyl)-4-fluorobenzenesulfonamide
CID 66170192
5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide
CID 71787214
2-bromo-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 60823428
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide
CID 122150626
1-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984165
2-amino-4-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106242744
2,4-difluoro-N-(2-hydroxy-2-methylbutyl)benzenesulfonamide
CID 65113216
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methylbenzenesulfonamide
CID 103835619
5-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)thiophene-2-sulfonamide
CID 90523153
2-bromo-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 54922007
5-amino-2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106242782
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (CID 103835590) is 2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is CSCC(C)(O)CNS(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is IIQVMKHLDVSIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO3S2/c1-11(15,7-18-2)6-14-19(16,17)10-4-3-8(13)5-9(10)12/h3-5,14-15H,6-7H2,1-2H3.
What are the key properties of 2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 372.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 103835590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).