4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide

C14H21BrFNO2S — CID 116528229

IUPAC4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO2S/c1-13(2,3)9-14(4,5)17-20(18,19)12-7-6-10(15)8-11(12)16/h6-8,17H,9H2,1-5H3
InChIKeyGCVMZRJMGKGZAC-UHFFFAOYSA-N
MW366.30 g/mol
LogP4.08
Rot. Bonds4

About 4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide

4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (PubChem CID 116528229) has the molecular formula C14H21BrFNO2S and a molecular weight of 366.30 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
PubChem CID116528229
Molecular FormulaC14H21BrFNO2S
Molecular Weight366.30 g/mol
Exact Mass365.05
IUPAC Name4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO2S/c1-13(2,3)9-14(4,5)17-20(18,19)12-7-6-10(15)8-11(12)16/h6-8,17H,9H2,1-5H3
InChIKeyGCVMZRJMGKGZAC-UHFFFAOYSA-N
XLogP4.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-5-bromo-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 63401977
5-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 3859301
2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 116527334
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
N-(1-amino-2,3-dimethylbutan-2-yl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527968
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 104919134
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 116528836
4-bromo-N-(2,6-difluorophenyl)-2-fluorobenzenesulfonamide
CID 116528169
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
4-bromo-N-[(2R)-butan-2-yl]-2-fluorobenzenesulfonamide
CID 95246466

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (CID 116528229) is 4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is CC(C)(C)CC(C)(C)NS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The InChIKey is GCVMZRJMGKGZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO2S/c1-13(2,3)9-14(4,5)17-20(18,19)12-7-6-10(15)8-11(12)16/h6-8,17H,9H2,1-5H3.
What are the key properties of 4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide has a molecular weight of 366.30 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 116528229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).