3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide

C11H12BrClF3NO2S — CID 106546576

IUPAC3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCC(F)(F)F)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H12BrClF3NO2S/c12-9-7-8(3-4-10(9)13)20(18,19)17-6-2-1-5-11(14,15)16/h3-4,7,17H,1-2,5-6H2
InChIKeyKBUDJMHKGPPHRI-UHFFFAOYSA-N
MW394.64 g/mol
LogP4.11
Rot. Bonds6

About 3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide

3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide (PubChem CID 106546576) has the molecular formula C11H12BrClF3NO2S and a molecular weight of 394.64 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
PubChem CID106546576
Molecular FormulaC11H12BrClF3NO2S
Molecular Weight394.64 g/mol
Exact Mass392.94
IUPAC Name3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCC(F)(F)F)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H12BrClF3NO2S/c12-9-7-8(3-4-10(9)13)20(18,19)17-6-2-1-5-11(14,15)16/h3-4,7,17H,1-2,5-6H2
InChIKeyKBUDJMHKGPPHRI-UHFFFAOYSA-N
XLogP4.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2,2,3,3,4,4,5,5-octafluoropentyl)benzenesulfonamide
CID 4153471
(S)-4-Bromo-3-chloro-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
CID 121302013
4-bromo-3-chloro-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
CID 121302014
4-bromo-3-chloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide
CID 121302224
4-bromo-3-chloro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide
CID 121302225
4-bromo-3-chloro-N-(3,3-difluorocyclobutyl)benzenesulfonamide
CID 134362332
4-chloro-N-(6,6-difluorohex-5-enyl)benzenesulfonamide
CID 139830881
2-bromo-3-chloro-N-(3,3-difluorocyclobutyl)benzenesulfonamide
CID 150656815
N-[(2R)-1-amino-3,3-dimethylbutan-2-yl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide
CID 170964283
N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide
CID 174209080
4-bromo-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63227872
4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 79040165

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide (CID 106546576) is 3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide is O=S(=O)(NCCCCC(F)(F)F)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The InChIKey is KBUDJMHKGPPHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClF3NO2S/c12-9-7-8(3-4-10(9)13)20(18,19)17-6-2-1-5-11(14,15)16/h3-4,7,17H,1-2,5-6H2.
What are the key properties of 3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide has a molecular weight of 394.64 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide is sourced from PubChem (CID 106546576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).