2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid

C13H15N3O5S2 — CID 136539877

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
SMILESO=C(O)C(CC1CCOC1)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H15N3O5S2/c17-13(18)10(6-8-4-5-21-7-8)16-23(19,20)11-3-1-2-9-12(11)15-22-14-9/h1-3,8,10,16H,4-7H2,(H,17,18)
InChIKeyNVSCBFABOBUSGP-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.85
Rot. Bonds6

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid (PubChem CID 136539877) has the molecular formula C13H15N3O5S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
PubChem CID136539877
Molecular FormulaC13H15N3O5S2
Molecular Weight357.41 g/mol
Exact Mass357.05
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
SMILESO=C(O)C(CC1CCOC1)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H15N3O5S2/c17-13(18)10(6-8-4-5-21-7-8)16-23(19,20)11-3-1-2-9-12(11)15-22-14-9/h1-3,8,10,16H,4-7H2,(H,17,18)
InChIKeyNVSCBFABOBUSGP-UHFFFAOYSA-N
XLogP0.85
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694
2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
CID 167762700
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide
CID 91773548
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856928
3-(oxolan-3-yl)-2-[[5-(trifluoromethyl)thiophen-2-yl]sulfonylamino]propanoic acid
CID 167898154
2-[(7-methylquinolin-8-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
CID 146128051
2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
CID 146128072
2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
CID 154742673
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
3-(oxolan-3-yl)-2-[(2-phenylcyclopropyl)sulfonylamino]propanoic acid
CID 166331975

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid (CID 136539877) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid is O=C(O)C(CC1CCOC1)NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid?
The InChIKey is NVSCBFABOBUSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S2/c17-13(18)10(6-8-4-5-21-7-8)16-23(19,20)11-3-1-2-9-12(11)15-22-14-9/h1-3,8,10,16H,4-7H2,(H,17,18).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid is sourced from PubChem (CID 136539877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).