2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide

C13H16N4O5S2 — CID 91773548

IUPAC2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide
SMILESNC(=O)CO[C@@H]1COCC[C@H]1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H16N4O5S2/c14-12(18)7-22-10-6-21-5-4-8(10)17-24(19,20)11-3-1-2-9-13(11)16-23-15-9/h1-3,8,10,17H,4-7H2,(H2,14,18)/t8-,10-/m1/s1
InChIKeyXCLJZQCGPAVSJC-PSASIEDQSA-N
MW372.43 g/mol
LogP-0.37
Rot. Bonds6

About 2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide

2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide (PubChem CID 91773548) has the molecular formula C13H16N4O5S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide.

Molecular Properties

Compound Name2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide
PubChem CID91773548
Molecular FormulaC13H16N4O5S2
Molecular Weight372.43 g/mol
Exact Mass372.06
IUPAC Name2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide
SMILESNC(=O)CO[C@@H]1COCC[C@H]1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H16N4O5S2/c14-12(18)7-22-10-6-21-5-4-8(10)17-24(19,20)11-3-1-2-9-13(11)16-23-15-9/h1-3,8,10,17H,4-7H2,(H2,14,18)/t8-,10-/m1/s1
InChIKeyXCLJZQCGPAVSJC-PSASIEDQSA-N
XLogP-0.37
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
CID 136539877
2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
CID 91788215
N-(oxolan-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 2906606
3-chloro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-2-methylbenzenesulfonamide
CID 91773298
2-fluoro-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]benzenesulfonamide
CID 91780375
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 20862366
2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
CID 91761890
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-cyclohexylacetamide
CID 3240464
N-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2-[(1S)-cyclopent-2-en-1-yl]acetamide
CID 94192056
sodium 2,1,3-benzothiadiazole-4-sulfonate
CID 70700530
2-[[(3R,3aR,6R,6aR)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 162837849

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide?
The IUPAC name of 2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide (CID 91773548) is 2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide.
What is the SMILES notation for 2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide?
The canonical SMILES for 2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide is NC(=O)CO[C@@H]1COCC[C@H]1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide?
The InChIKey is XCLJZQCGPAVSJC-PSASIEDQSA-N. The full InChI is InChI=1S/C13H16N4O5S2/c14-12(18)7-22-10-6-21-5-4-8(10)17-24(19,20)11-3-1-2-9-13(11)16-23-15-9/h1-3,8,10,17H,4-7H2,(H2,14,18)/t8-,10-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide?
2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide has a molecular weight of 372.43 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)oxan-3-yl]oxyacetamide is sourced from PubChem (CID 91773548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).