(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C12H14BrNO5S — CID 45291241

IUPAC(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrNO5S/c1-7-4-9(2-3-10(7)13)20(18,19)14-6-8(15)5-11(14)12(16)17/h2-4,8,11,15H,5-6H2,1H3,(H,16,17)/t8?,11-/m0/s1
InChIKeyQORHARUYTVGLME-LYNSQETBSA-N
MW364.22 g/mol
LogP0.97
Rot. Bonds3

About (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 45291241) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID45291241
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrNO5S/c1-7-4-9(2-3-10(7)13)20(18,19)14-6-8(15)5-11(14)12(16)17/h2-4,8,11,15H,5-6H2,1H3,(H,16,17)/t8?,11-/m0/s1
InChIKeyQORHARUYTVGLME-LYNSQETBSA-N
XLogP0.97
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000929
(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712338
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66052371
(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,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 2424187
(2S,4R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841637
(2S,4S)-1-(3,5-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712843
(2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307644
1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63720865
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 45291241) is (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is Cc1cc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)O)ccc1Br.
What is the InChIKey of (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is QORHARUYTVGLME-LYNSQETBSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-7-4-9(2-3-10(7)13)20(18,19)14-6-8(15)5-11(14)12(16)17/h2-4,8,11,15H,5-6H2,1H3,(H,16,17)/t8?,11-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 364.22 g/mol, XLogP of 0.97, 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-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45291241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).