4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide

C16H15BrF3NO4S — CID 3442411

IUPAC4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)Oc1ccc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1
InChIInChI=1S/C16H15BrF3NO4S/c1-10(2)24-13-6-4-12(5-7-13)21-26(22,23)15-8-3-11(17)9-14(15)25-16(18,19)20/h3-10,21H,1-2H3
InChIKeyRUMUQASBTHGAGA-UHFFFAOYSA-N
MW454.26 g/mol
LogP4.94
Rot. Bonds6

About 4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3442411) has the molecular formula C16H15BrF3NO4S and a molecular weight of 454.26 g/mol. Its IUPAC name is 4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID3442411
Molecular FormulaC16H15BrF3NO4S
Molecular Weight454.26 g/mol
Exact Mass452.99
IUPAC Name4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)Oc1ccc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1
InChIInChI=1S/C16H15BrF3NO4S/c1-10(2)24-13-6-4-12(5-7-13)21-26(22,23)15-8-3-11(17)9-14(15)25-16(18,19)20/h3-10,21H,1-2H3
InChIKeyRUMUQASBTHGAGA-UHFFFAOYSA-N
XLogP4.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 54.94
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-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3740454
4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 4997303
4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 5220861
4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3866448
4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3861912
4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 3855771
4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 59068691
4-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbenzenesulfonamide
CID 3771585
4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide
CID 3427000
2,5-dibromo-N-[4-(difluoromethoxy)phenyl]benzenesulfonamide
CID 26980608
2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-methylpropanamide
CID 141430379

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide (CID 3442411) is 4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide is CC(C)Oc1ccc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1.
What is the InChIKey of 4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is RUMUQASBTHGAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NO4S/c1-10(2)24-13-6-4-12(5-7-13)21-26(22,23)15-8-3-11(17)9-14(15)25-16(18,19)20/h3-10,21H,1-2H3.
What are the key properties of 4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 454.26 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3442411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).