N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide

C9H11N3O3S — CID 3418772

IUPACN-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C9H11N3O3S/c1-6(2)12-16(13,14)8-5-3-4-7-9(8)11-15-10-7/h3-6,12H,1-2H3
InChIKeyKLRKJFNACRKKQM-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.91
Rot. Bonds3

About N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide

N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 3418772) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID3418772
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC NameN-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C9H11N3O3S/c1-6(2)12-16(13,14)8-5-3-4-7-9(8)11-15-10-7/h3-6,12H,1-2H3
InChIKeyKLRKJFNACRKKQM-UHFFFAOYSA-N
XLogP0.91
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide (CID 3418772) is N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide is CC(C)NS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is KLRKJFNACRKKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-6(2)12-16(13,14)8-5-3-4-7-9(8)11-15-10-7/h3-6,12H,1-2H3.
What are the key properties of N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide?
N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 241.27 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 3418772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).