4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide

C17H15BrF3NO4S — CID 5220861

IUPAC4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCCCC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1
InChIInChI=1S/C17H15BrF3NO4S/c1-2-3-14(23)11-4-7-13(8-5-11)22-27(24,25)16-9-6-12(18)10-15(16)26-17(19,20)21/h4-10,22H,2-3H2,1H3
InChIKeyYDDAEECQROGQHG-UHFFFAOYSA-N
MW466.28 g/mol
LogP5.13
Rot. Bonds7

About 4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 5220861) has the molecular formula C17H15BrF3NO4S and a molecular weight of 466.28 g/mol. Its IUPAC name is 4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID5220861
Molecular FormulaC17H15BrF3NO4S
Molecular Weight466.28 g/mol
Exact Mass464.99
IUPAC Name4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCCCC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1
InChIInChI=1S/C17H15BrF3NO4S/c1-2-3-14(23)11-4-7-13(8-5-11)22-27(24,25)16-9-6-12(18)10-15(16)26-17(19,20)21/h4-10,22H,2-3H2,1H3
InChIKeyYDDAEECQROGQHG-UHFFFAOYSA-N
XLogP5.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.28
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
CID 20815752
4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3442411
4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3740454
4-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbenzenesulfonamide
CID 3771585
2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-methylpropanamide
CID 141430379
4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3866448
4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3861912
4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3768511
4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoic acid
CID 18274848
tert-butyl N-[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 162639899
4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 59068691
4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide
CID 3427000

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide (CID 5220861) is 4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide is CCCC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1.
What is the InChIKey of 4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is YDDAEECQROGQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3NO4S/c1-2-3-14(23)11-4-7-13(8-5-11)22-27(24,25)16-9-6-12(18)10-15(16)26-17(19,20)21/h4-10,22H,2-3H2,1H3.
What are the key properties of 4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 466.28 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 5220861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).