5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide

C19H18BrF3N2O7S — CID 165153234

IUPAC5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCOC1CCN(C(=O)c2cc(OC(F)(F)F)cc(NS(=O)(=O)c3cc(Br)ccc3O)c2O)C1
InChIInChI=1S/C19H18BrF3N2O7S/c1-31-11-4-5-25(9-11)18(28)13-7-12(32-19(21,22)23)8-14(17(13)27)24-33(29,30)16-6-10(20)2-3-15(16)26/h2-3,6-8,11,24,26-27H,4-5,9H2,1H3
InChIKeyIZEPVWCECUOKJO-UHFFFAOYSA-N
MW555.33 g/mol
LogP3.42
Rot. Bonds6

About 5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide

5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 165153234) has the molecular formula C19H18BrF3N2O7S and a molecular weight of 555.33 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID165153234
Molecular FormulaC19H18BrF3N2O7S
Molecular Weight555.33 g/mol
Exact Mass554.00
IUPAC Name5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCOC1CCN(C(=O)c2cc(OC(F)(F)F)cc(NS(=O)(=O)c3cc(Br)ccc3O)c2O)C1
InChIInChI=1S/C19H18BrF3N2O7S/c1-31-11-4-5-25(9-11)18(28)13-7-12(32-19(21,22)23)8-14(17(13)27)24-33(29,30)16-6-10(20)2-3-15(16)26/h2-3,6-8,11,24,26-27H,4-5,9H2,1H3
InChIKeyIZEPVWCECUOKJO-UHFFFAOYSA-N
XLogP3.42
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.33
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 165153330
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid
CID 155534418
[3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 167615920
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540977
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540919
2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540926
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540940
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide
CID 155597881
(4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 107036874
(4-bromo-2-hydroxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62084706
[4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 164558687
4-chloro-2-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103541001

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 165153234) is 5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide is COC1CCN(C(=O)c2cc(OC(F)(F)F)cc(NS(=O)(=O)c3cc(Br)ccc3O)c2O)C1.
What is the InChIKey of 5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is IZEPVWCECUOKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N2O7S/c1-31-11-4-5-25(9-11)18(28)13-7-12(32-19(21,22)23)8-14(17(13)27)24-33(29,30)16-6-10(20)2-3-15(16)26/h2-3,6-8,11,24,26-27H,4-5,9H2,1H3.
What are the key properties of 5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide?
5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 555.33 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 165153234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).