4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide

C15H23BrFNO2S — CID 107650334

IUPAC4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide
SMILESCCCCCC(C)(C)CNS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C15H23BrFNO2S/c1-4-5-6-9-15(2,3)11-18-21(19,20)12-7-8-13(16)14(17)10-12/h7-8,10,18H,4-6,9,11H2,1-3H3
InChIKeyDMIOZBJYIKDZRT-UHFFFAOYSA-N
MW380.32 g/mol
LogP4.47
Rot. Bonds8

About 4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide

4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide (PubChem CID 107650334) has the molecular formula C15H23BrFNO2S and a molecular weight of 380.32 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide
PubChem CID107650334
Molecular FormulaC15H23BrFNO2S
Molecular Weight380.32 g/mol
Exact Mass379.06
IUPAC Name4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide
SMILESCCCCCC(C)(C)CNS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C15H23BrFNO2S/c1-4-5-6-9-15(2,3)11-18-21(19,20)12-7-8-13(16)14(17)10-12/h7-8,10,18H,4-6,9,11H2,1-3H3
InChIKeyDMIOZBJYIKDZRT-UHFFFAOYSA-N
XLogP4.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-amino-2-methylpropyl)-4-bromo-3-fluorobenzenesulfonamide
CID 103829047
4-bromo-3-fluoro-N-[2-(methanesulfonamido)-2-methylpropyl]benzenesulfonamide
CID 103697603
N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide
CID 106146125
4-bromo-N-(2-ethylsulfonylethyl)-3-fluorobenzenesulfonamide
CID 113242592
4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide
CID 113318758
ethyl 2-[(4-bromo-3-fluorophenyl)sulfonylamino]acetate
CID 113242602
2-[(4-bromo-3-fluorophenyl)sulfonylamino]-N-tert-butylacetamide
CID 103697245
6-cyano-N-(2,2-dimethylheptyl)pyridine-3-sulfonamide
CID 115690391
4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973263
4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide
CID 130254293
4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 103737613
N-(5-bromo-2,2-dimethylpentyl)-2,4-difluorobenzenesulfonamide
CID 106146325

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide (CID 107650334) is 4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide is CCCCCC(C)(C)CNS(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide?
The InChIKey is DMIOZBJYIKDZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO2S/c1-4-5-6-9-15(2,3)11-18-21(19,20)12-7-8-13(16)14(17)10-12/h7-8,10,18H,4-6,9,11H2,1-3H3.
What are the key properties of 4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide?
4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide has a molecular weight of 380.32 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 107650334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).