N-octyl-2,1,3-benzoxadiazole-4-sulfonamide

C14H21N3O3S — CID 19681346

IUPACN-octyl-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C14H21N3O3S/c1-2-3-4-5-6-7-11-15-21(18,19)13-10-8-9-12-14(13)17-20-16-12/h8-10,15H,2-7,11H2,1H3
InChIKeyIJNMTGYYWBVHDQ-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.86
Rot. Bonds9

About N-octyl-2,1,3-benzoxadiazole-4-sulfonamide

N-octyl-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 19681346) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-octyl-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-octyl-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID19681346
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-octyl-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C14H21N3O3S/c1-2-3-4-5-6-7-11-15-21(18,19)13-10-8-9-12-14(13)17-20-16-12/h8-10,15H,2-7,11H2,1H3
InChIKeyIJNMTGYYWBVHDQ-UHFFFAOYSA-N
XLogP2.86
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 25238444
4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate
CID 4105183
N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774384
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 58859292
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 58859297
N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 19680703
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-fluorophenyl)propanamide
CID 46504550
2,3-dibromo-N-octylbenzenesulfonamide
CID 19782260
N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773719
2,3-dibromo-N-decylbenzenesulfonamide
CID 19782290
N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 95229855

Frequently Asked Questions

What is the IUPAC name of N-octyl-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-octyl-2,1,3-benzoxadiazole-4-sulfonamide (CID 19681346) is N-octyl-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-octyl-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-octyl-2,1,3-benzoxadiazole-4-sulfonamide is CCCCCCCCNS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-octyl-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is IJNMTGYYWBVHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-2-3-4-5-6-7-11-15-21(18,19)13-10-8-9-12-14(13)17-20-16-12/h8-10,15H,2-7,11H2,1H3.
What are the key properties of N-octyl-2,1,3-benzoxadiazole-4-sulfonamide?
N-octyl-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 311.41 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 19681346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).