(2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C11H10BrCl2NO5S — CID 45291217

IUPAC(2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C11H10BrCl2NO5S/c12-5-1-7(13)10(8(14)2-5)21(19,20)15-4-6(16)3-9(15)11(17)18/h1-2,6,9,16H,3-4H2,(H,17,18)/t6?,9-/m0/s1
InChIKeyALWOUDHPULPPJL-HSOSERFQSA-N
MW419.08 g/mol
LogP1.96
Rot. Bonds3

About (2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 45291217) has the molecular formula C11H10BrCl2NO5S and a molecular weight of 419.08 g/mol. Its IUPAC name is (2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID45291217
Molecular FormulaC11H10BrCl2NO5S
Molecular Weight419.08 g/mol
Exact Mass416.88
IUPAC Name(2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C11H10BrCl2NO5S/c12-5-1-7(13)10(8(14)2-5)21(19,20)15-4-6(16)3-9(15)11(17)18/h1-2,6,9,16H,3-4H2,(H,17,18)/t6?,9-/m0/s1
InChIKeyALWOUDHPULPPJL-HSOSERFQSA-N
XLogP1.96
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.08
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 80577388
1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43084154
(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000802
(2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 24738114
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
1-(3-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43241328
(2S)-1-(2-chloro-5-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 105399718
(2R,4R)-1-(2,6-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999632
(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999468
(2S,4S)-1-(3,5-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712843
2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 47306359
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61144941

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 45291217) is (2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of (2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ALWOUDHPULPPJL-HSOSERFQSA-N. The full InChI is InChI=1S/C11H10BrCl2NO5S/c12-5-1-7(13)10(8(14)2-5)21(19,20)15-4-6(16)3-9(15)11(17)18/h1-2,6,9,16H,3-4H2,(H,17,18)/t6?,9-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 419.08 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45291217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).