(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C12H14Br2N2O5S — CID 68851572

IUPAC(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CO
InChIInChI=1S/C12H14Br2N2O5S/c13-7-1-2-10(14)11(3-7)22(20,21)15-8-4-9(6-17)16(5-8)12(18)19/h1-3,8-9,15,17H,4-6H2,(H,18,19)/t8-,9-/m1/s1
InChIKeyYXAYXHAQHUNLEV-RKDXNWHRSA-N
MW458.13 g/mol
LogP1.60
Rot. Bonds4

About (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 68851572) has the molecular formula C12H14Br2N2O5S and a molecular weight of 458.13 g/mol. Its IUPAC name is (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID68851572
Molecular FormulaC12H14Br2N2O5S
Molecular Weight458.13 g/mol
Exact Mass455.90
IUPAC Name(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CO
InChIInChI=1S/C12H14Br2N2O5S/c13-7-1-2-10(14)11(3-7)22(20,21)15-8-4-9(6-17)16(5-8)12(18)19/h1-3,8-9,15,17H,4-6H2,(H,18,19)/t8-,9-/m1/s1
InChIKeyYXAYXHAQHUNLEV-RKDXNWHRSA-N
XLogP1.60
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.13
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 68851572) is (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CO.
What is the InChIKey of (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is YXAYXHAQHUNLEV-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H14Br2N2O5S/c13-7-1-2-10(14)11(3-7)22(20,21)15-8-4-9(6-17)16(5-8)12(18)19/h1-3,8-9,15,17H,4-6H2,(H,18,19)/t8-,9-/m1/s1.
What are the key properties of (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 458.13 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68851572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).