[3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C21H21BrF3NO7S — CID 167615920

IUPAC[3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@H]1CCCN1C(=O)c1cc(OC(F)(F)F)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C21H21BrF3NO7S/c1-32-10-14-3-2-6-26(14)20(29)16-9-15(33-21(23,24)25)7-12(19(16)28)11-34(30,31)18-8-13(22)4-5-17(18)27/h4-5,7-9,14,27-28H,2-3,6,10-11H2,1H3/t14-/m1/s1
InChIKeyLSUZDSGAEUNCAP-CQSZACIVSA-N
MW568.36 g/mol
LogP3.98
Rot. Bonds7

About [3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

[3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 167615920) has the molecular formula C21H21BrF3NO7S and a molecular weight of 568.36 g/mol. Its IUPAC name is [3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID167615920
Molecular FormulaC21H21BrF3NO7S
Molecular Weight568.36 g/mol
Exact Mass567.02
IUPAC Name[3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@H]1CCCN1C(=O)c1cc(OC(F)(F)F)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C21H21BrF3NO7S/c1-32-10-14-3-2-6-26(14)20(29)16-9-15(33-21(23,24)25)7-12(19(16)28)11-34(30,31)18-8-13(22)4-5-17(18)27/h4-5,7-9,14,27-28H,2-3,6,10-11H2,1H3/t14-/m1/s1
InChIKeyLSUZDSGAEUNCAP-CQSZACIVSA-N
XLogP3.98
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.36
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 165153234
(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955443
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 80678328
[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 74249087
(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104916302
3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
CID 167888085
3-fluorosulfonyloxy-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyridine
CID 154881440
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 112748279
(3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone
CID 118210863
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657

Frequently Asked Questions

What is the IUPAC name of [3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 167615920) is [3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@H]1CCCN1C(=O)c1cc(OC(F)(F)F)cc(CS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of [3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LSUZDSGAEUNCAP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21BrF3NO7S/c1-32-10-14-3-2-6-26(14)20(29)16-9-15(33-21(23,24)25)7-12(19(16)28)11-34(30,31)18-8-13(22)4-5-17(18)27/h4-5,7-9,14,27-28H,2-3,6,10-11H2,1H3/t14-/m1/s1.
What are the key properties of [3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 568.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167615920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).