N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide

C12H18N4O3S — CID 86780754

IUPACN-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCC(N)(CC)CNS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C12H18N4O3S/c1-3-12(13,4-2)8-14-20(17,18)10-7-5-6-9-11(10)16-19-15-9/h5-7,14H,3-4,8,13H2,1-2H3
InChIKeyOKSDYRMHXMYGMQ-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.02
Rot. Bonds6

About N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide

N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 86780754) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID86780754
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC NameN-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCC(N)(CC)CNS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C12H18N4O3S/c1-3-12(13,4-2)8-14-20(17,18)10-7-5-6-9-11(10)16-19-15-9/h5-7,14H,3-4,8,13H2,1-2H3
InChIKeyOKSDYRMHXMYGMQ-UHFFFAOYSA-N
XLogP1.02
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 86780754) is N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide is CCC(N)(CC)CNS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is OKSDYRMHXMYGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-3-12(13,4-2)8-14-20(17,18)10-7-5-6-9-11(10)16-19-15-9/h5-7,14H,3-4,8,13H2,1-2H3.
What are the key properties of N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 298.37 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 86780754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).