4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide

C12H15BrF3NO4S — CID 3768511

IUPAC4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(CO)CNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H15BrF3NO4S/c1-11(2,7-18)6-17-22(19,20)10-4-3-8(13)5-9(10)21-12(14,15)16/h3-5,17-18H,6-7H2,1-2H3
InChIKeyULANSENXCWRBJO-UHFFFAOYSA-N
MW406.22 g/mol
LogP2.64
Rot. Bonds6

About 4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3768511) has the molecular formula C12H15BrF3NO4S and a molecular weight of 406.22 g/mol. Its IUPAC name is 4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID3768511
Molecular FormulaC12H15BrF3NO4S
Molecular Weight406.22 g/mol
Exact Mass404.99
IUPAC Name4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(CO)CNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H15BrF3NO4S/c1-11(2,7-18)6-17-22(19,20)10-4-3-8(13)5-9(10)21-12(14,15)16/h3-5,17-18H,6-7H2,1-2H3
InChIKeyULANSENXCWRBJO-UHFFFAOYSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3866448
tert-butyl N-[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 162639899
2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-methylpropanamide
CID 141430379
4-bromo-N-[(2-chlorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 3753093
4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 74227940
N-(4-acetylphenyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
CID 20815752
methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate
CID 3865702
4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3861912
4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3740454
4-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbenzenesulfonamide
CID 3771585
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid
CID 174461910

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide (CID 3768511) is 4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide is CC(C)(CO)CNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ULANSENXCWRBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO4S/c1-11(2,7-18)6-17-22(19,20)10-4-3-8(13)5-9(10)21-12(14,15)16/h3-5,17-18H,6-7H2,1-2H3.
What are the key properties of 4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 406.22 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3768511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).