2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide

C8H11N5O3S — CID 43551602

IUPAC2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide
SMILESNc1ccc(NCCS(N)(=O)=O)c2nonc12
InChIInChI=1S/C8H11N5O3S/c9-5-1-2-6(8-7(5)12-16-13-8)11-3-4-17(10,14)15/h1-2,11H,3-4,9H2,(H2,10,14,15)
InChIKeyOKCKGORYCWZKPE-UHFFFAOYSA-N
MW257.27 g/mol
LogP-0.49
Rot. Bonds4

About 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide

2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide (PubChem CID 43551602) has the molecular formula C8H11N5O3S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide.

Molecular Properties

Compound Name2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide
PubChem CID43551602
Molecular FormulaC8H11N5O3S
Molecular Weight257.27 g/mol
Exact Mass257.06
IUPAC Name2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide
SMILESNc1ccc(NCCS(N)(=O)=O)c2nonc12
InChIInChI=1S/C8H11N5O3S/c9-5-1-2-6(8-7(5)12-16-13-8)11-3-4-17(10,14)15/h1-2,11H,3-4,9H2,(H2,10,14,15)
InChIKeyOKCKGORYCWZKPE-UHFFFAOYSA-N
XLogP-0.49
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide?
The IUPAC name of 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide (CID 43551602) is 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide.
What is the SMILES notation for 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide?
The canonical SMILES for 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide is Nc1ccc(NCCS(N)(=O)=O)c2nonc12.
What is the InChIKey of 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide?
The InChIKey is OKCKGORYCWZKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O3S/c9-5-1-2-6(8-7(5)12-16-13-8)11-3-4-17(10,14)15/h1-2,11H,3-4,9H2,(H2,10,14,15).
What are the key properties of 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide?
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide has a molecular weight of 257.27 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide is sourced from PubChem (CID 43551602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).