4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate

C10H10N3O5S- — CID 4105183

IUPAC4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate
SMILESO=C([O-])CCCNS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C10H11N3O5S/c14-9(15)5-2-6-11-19(16,17)8-4-1-3-7-10(8)13-18-12-7/h1,3-4,11H,2,5-6H2,(H,14,15)/p-1
InChIKeyFNWGIPIXMZJVCQ-UHFFFAOYSA-M
MW284.27 g/mol
LogP-0.97
Rot. Bonds6

About 4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate

4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate (PubChem CID 4105183) has the molecular formula C10H10N3O5S- and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate
PubChem CID4105183
Molecular FormulaC10H10N3O5S-
Molecular Weight284.27 g/mol
Exact Mass284.03
IUPAC Name4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate
SMILESO=C([O-])CCCNS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C10H11N3O5S/c14-9(15)5-2-6-11-19(16,17)8-4-1-3-7-10(8)13-18-12-7/h1,3-4,11H,2,5-6H2,(H,14,15)/p-1
InChIKeyFNWGIPIXMZJVCQ-UHFFFAOYSA-M
XLogP-0.97
TPSA125.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-octyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 19681346
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-fluorophenyl)propanamide
CID 46504550
N-[2-(dimethylamino)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 25238444
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide
CID 4249631
N-[2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)ethyl]-2-fluorobenzamide
CID 42582628
N-(4-acetylphenyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanamide
CID 3239240
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 58859292
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 3236426
dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate
CID 4243798
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)propanamide
CID 15997562
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide
CID 4243804
2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid
CID 17374414

Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate (CID 4105183) is 4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate is O=C([O-])CCCNS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate?
The InChIKey is FNWGIPIXMZJVCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N3O5S/c14-9(15)5-2-6-11-19(16,17)8-4-1-3-7-10(8)13-18-12-7/h1,3-4,11H,2,5-6H2,(H,14,15)/p-1.
What are the key properties of 4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate?
4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate has a molecular weight of 284.27 g/mol, XLogP of -0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate is sourced from PubChem (CID 4105183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).