1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C11H11N3O5S2 — CID 4071729

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C11H11N3O5S2/c15-6-4-8(11(16)17)14(5-6)21(18,19)9-3-1-2-7-10(9)13-20-12-7/h1-3,6,8,15H,4-5H2,(H,16,17)
InChIKeyABNVYNKWNNBEAU-UHFFFAOYSA-N
MW329.36 g/mol
LogP-0.10
Rot. Bonds3

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 4071729) has the molecular formula C11H11N3O5S2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID4071729
Molecular FormulaC11H11N3O5S2
Molecular Weight329.36 g/mol
Exact Mass329.01
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C11H11N3O5S2/c15-6-4-8(11(16)17)14(5-6)21(18,19)9-3-1-2-7-10(9)13-20-12-7/h1-3,6,8,15H,4-5H2,(H,16,17)
InChIKeyABNVYNKWNNBEAU-UHFFFAOYSA-N
XLogP-0.10
TPSA120.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 4071729) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ABNVYNKWNNBEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S2/c15-6-4-8(11(16)17)14(5-6)21(18,19)9-3-1-2-7-10(9)13-20-12-7/h1-3,6,8,15H,4-5H2,(H,16,17).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4071729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).