4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide

C17H17BrF3NO3S — CID 3861912

IUPAC4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(C)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C17H17BrF3NO3S/c1-16(2,3)12-6-4-5-7-13(12)22-26(23,24)15-9-8-11(18)10-14(15)25-17(19,20)21/h4-10,22H,1-3H3
InChIKeyBXJMOGXPHOUDMW-UHFFFAOYSA-N
MW452.29 g/mol
LogP5.45
Rot. Bonds4

About 4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3861912) has the molecular formula C17H17BrF3NO3S and a molecular weight of 452.29 g/mol. Its IUPAC name is 4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID3861912
Molecular FormulaC17H17BrF3NO3S
Molecular Weight452.29 g/mol
Exact Mass451.01
IUPAC Name4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(C)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C17H17BrF3NO3S/c1-16(2,3)12-6-4-5-7-13(12)22-26(23,24)15-9-8-11(18)10-14(15)25-17(19,20)21/h4-10,22H,1-3H3
InChIKeyBXJMOGXPHOUDMW-UHFFFAOYSA-N
XLogP5.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.29
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2-tert-butylphenyl)-2-chlorobenzenesulfonamide
CID 7939182
4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 3855771
4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3740454
4-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbenzenesulfonamide
CID 3771585
N-(4-acetylphenyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
CID 20815752
4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3442411
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 31071215
2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-methylpropanamide
CID 141430379
2,5-dibromo-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2497166
4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3866448
4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3768511
2-chloro-4-methyl-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 32676606

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide (CID 3861912) is 4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide is CC(C)(C)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is BXJMOGXPHOUDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3NO3S/c1-16(2,3)12-6-4-5-7-13(12)22-26(23,24)15-9-8-11(18)10-14(15)25-17(19,20)21/h4-10,22H,1-3H3.
What are the key properties of 4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 452.29 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3861912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).