4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide

C13H19BrFNO2S — CID 130254293

IUPAC4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide
SMILESCCCC(CCC)NS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO2S/c1-3-5-10(6-4-2)16-19(17,18)11-7-8-12(14)13(15)9-11/h7-10,16H,3-6H2,1-2H3
InChIKeyCMUGJEJTLCAKII-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.84
Rot. Bonds7

About 4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide

4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide (PubChem CID 130254293) has the molecular formula C13H19BrFNO2S and a molecular weight of 352.27 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide
PubChem CID130254293
Molecular FormulaC13H19BrFNO2S
Molecular Weight352.27 g/mol
Exact Mass351.03
IUPAC Name4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide
SMILESCCCC(CCC)NS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO2S/c1-3-5-10(6-4-2)16-19(17,18)11-7-8-12(14)13(15)9-11/h7-10,16H,3-6H2,1-2H3
InChIKeyCMUGJEJTLCAKII-UHFFFAOYSA-N
XLogP3.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 103697155
4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide
CID 130254013
4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 113242574
4-bromo-3-fluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 103836294
4-bromo-3-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107649944
(2S)-2-[(4-bromo-3-fluorophenyl)sulfonylamino]butanoic acid
CID 104935577
N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide
CID 166804772
4-[(4-bromo-3-fluorophenyl)sulfonylamino]pentanoic acid
CID 104936319
4-fluoro-3-(hydroxymethyl)-N-octan-4-ylbenzenesulfonamide
CID 106022413
4-bromo-N-(1-cyclohexylpropyl)-3-fluorobenzenesulfonamide
CID 107650272
4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 107868995
4-bromo-3-fluoro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 103697593

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide (CID 130254293) is 4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide is CCCC(CCC)NS(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide?
The InChIKey is CMUGJEJTLCAKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2S/c1-3-5-10(6-4-2)16-19(17,18)11-7-8-12(14)13(15)9-11/h7-10,16H,3-6H2,1-2H3.
What are the key properties of 4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide?
4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide has a molecular weight of 352.27 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide is sourced from PubChem (CID 130254293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).