5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide

C11H15BrFNO4S — CID 107124458

IUPAC5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1cc(Br)cc(CO)c1F
InChIInChI=1S/C11H15BrFNO4S/c1-7(6-18-2)14-19(16,17)10-4-9(12)3-8(5-15)11(10)13/h3-4,7,14-15H,5-6H2,1-2H3
InChIKeyPPPBFEJBAKNFCK-UHFFFAOYSA-N
MW356.21 g/mol
LogP1.39
Rot. Bonds6

About 5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide

5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide (PubChem CID 107124458) has the molecular formula C11H15BrFNO4S and a molecular weight of 356.21 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
PubChem CID107124458
Molecular FormulaC11H15BrFNO4S
Molecular Weight356.21 g/mol
Exact Mass354.99
IUPAC Name5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1cc(Br)cc(CO)c1F
InChIInChI=1S/C11H15BrFNO4S/c1-7(6-18-2)14-19(16,17)10-4-9(12)3-8(5-15)11(10)13/h3-4,7,14-15H,5-6H2,1-2H3
InChIKeyPPPBFEJBAKNFCK-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 64604819
5-bromo-2-fluoro-3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215547
2-amino-5-bromo-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 106491310
2-(aminomethyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114141046
5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106065829
5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106002264
methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
CID 103833409
5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018935
5-bromo-N-(4-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
CID 113318211
3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43510409
5-bromo-3-(chloromethyl)-2-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102701391
3-(aminomethyl)-2,4-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 106057064

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide (CID 107124458) is 5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide is COCC(C)NS(=O)(=O)c1cc(Br)cc(CO)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The InChIKey is PPPBFEJBAKNFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO4S/c1-7(6-18-2)14-19(16,17)10-4-9(12)3-8(5-15)11(10)13/h3-4,7,14-15H,5-6H2,1-2H3.
What are the key properties of 5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide?
5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide has a molecular weight of 356.21 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 107124458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).