5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide

C11H11BrF3NO4S — CID 166003407

IUPAC5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1(O)COC1)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO4S/c12-7-1-2-8(11(13,14)15)9(3-7)21(18,19)16-4-10(17)5-20-6-10/h1-3,16-17H,4-6H2
InChIKeyTTXJRYQQHMPLOY-UHFFFAOYSA-N
MW390.18 g/mol
LogP1.51
Rot. Bonds4

About 5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide

5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 166003407) has the molecular formula C11H11BrF3NO4S and a molecular weight of 390.18 g/mol. Its IUPAC name is 5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID166003407
Molecular FormulaC11H11BrF3NO4S
Molecular Weight390.18 g/mol
Exact Mass388.95
IUPAC Name5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1(O)COC1)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO4S/c12-7-1-2-8(11(13,14)15)9(3-7)21(18,19)16-4-10(17)5-20-6-10/h1-3,16-17H,4-6H2
InChIKeyTTXJRYQQHMPLOY-UHFFFAOYSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-fluoro-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 118469852
5-bromo-N-(3-hydroxycyclobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 166003374
5-bromo-N-(oxetan-3-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 166003388
5-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 166003410
5-bromo-N-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 166003430
5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 60729143
5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide
CID 103081889
5-bromo-2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834009
5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 103836797
5-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide
CID 104858888
3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide
CID 132971656
[(5-Bromo-2-methylphenyl)sulfonyl](2-hydroxyethyl)amine
CID 43501995

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 166003407) is 5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1(O)COC1)c1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is TTXJRYQQHMPLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO4S/c12-7-1-2-8(11(13,14)15)9(3-7)21(18,19)16-4-10(17)5-20-6-10/h1-3,16-17H,4-6H2.
What are the key properties of 5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 390.18 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 166003407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).