4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide

C11H15BrFNO3S — CID 116527769

IUPAC4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
SMILESCN(C(C)(C)CO)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H15BrFNO3S/c1-11(2,7-15)14(3)18(16,17)10-5-4-8(12)6-9(10)13/h4-6,15H,7H2,1-3H3
InChIKeyKEQUXPZWDRZJHT-UHFFFAOYSA-N
MW340.21 g/mol
LogP1.98
Rot. Bonds4

About 4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide

4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 116527769) has the molecular formula C11H15BrFNO3S and a molecular weight of 340.21 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID116527769
Molecular FormulaC11H15BrFNO3S
Molecular Weight340.21 g/mol
Exact Mass338.99
IUPAC Name4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
SMILESCN(C(C)(C)CO)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H15BrFNO3S/c1-11(2,7-15)14(3)18(16,17)10-5-4-8(12)6-9(10)13/h4-6,15H,7H2,1-3H3
InChIKeyKEQUXPZWDRZJHT-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 75509763
4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 116527699
5-amino-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 113475408
4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide
CID 97455770
4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102995921
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 116527347
4-bromo-2,6-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 115902770
4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene
CID 86725083
4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
CID 114386523
2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 116528263
4-bromo-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 116528424
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103190530

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide (CID 116527769) is 4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide is CN(C(C)(C)CO)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is KEQUXPZWDRZJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO3S/c1-11(2,7-15)14(3)18(16,17)10-5-4-8(12)6-9(10)13/h4-6,15H,7H2,1-3H3.
What are the key properties of 4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide?
4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 340.21 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 116527769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).