5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide

C10H8BrF6NO3S — CID 166003410

IUPAC5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(O)C(F)(F)F)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C10H8BrF6NO3S/c11-5-1-2-6(9(12,13)14)7(3-5)22(20,21)18-4-8(19)10(15,16)17/h1-3,8,18-19H,4H2
InChIKeyBKAXECVFNAQQIU-UHFFFAOYSA-N
MW416.14 g/mol
LogP2.67
Rot. Bonds4

About 5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide

5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 166003410) has the molecular formula C10H8BrF6NO3S and a molecular weight of 416.14 g/mol. Its IUPAC name is 5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID166003410
Molecular FormulaC10H8BrF6NO3S
Molecular Weight416.14 g/mol
Exact Mass414.93
IUPAC Name5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(O)C(F)(F)F)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C10H8BrF6NO3S/c11-5-1-2-6(9(12,13)14)7(3-5)22(20,21)18-4-8(19)10(15,16)17/h1-3,8,18-19H,4H2
InChIKeyBKAXECVFNAQQIU-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.14
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 51860913
4-Bromo-N-(4-hydroxybutyl)-2-(trifluoromethyl)benzene-1-sulfonamide
CID 16094726
3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765844
3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 68754606
2-Bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 90312738
2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834006
5-bromo-4-fluoro-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 118469852
3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide
CID 118470734
5-bromo-N-(3-hydroxycyclobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 166003374
5-bromo-N-(oxetan-3-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 166003388
5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 166003407
5-bromo-N-(4-hydroxycyclohexyl)-2-(trifluoromethyl)benzenesulfonamide
CID 166003408

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide (CID 166003410) is 5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC(O)C(F)(F)F)c1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BKAXECVFNAQQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF6NO3S/c11-5-1-2-6(9(12,13)14)7(3-5)22(20,21)18-4-8(19)10(15,16)17/h1-3,8,18-19H,4H2.
What are the key properties of 5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide?
5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 416.14 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 166003410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).