N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide

C16H17N3O3S — CID 22774384

IUPACN-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCCCc1ccccc1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C16H17N3O3S/c1-2-3-7-12-8-4-5-9-13(12)19-23(20,21)15-11-6-10-14-16(15)18-22-17-14/h4-6,8-11,19H,2-3,7H2,1H3
InChIKeyYYHGONWTQNKABG-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.37
Rot. Bonds6

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

N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 22774384) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID22774384
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCCCc1ccccc1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C16H17N3O3S/c1-2-3-7-12-8-4-5-9-13(12)19-23(20,21)15-11-6-10-14-16(15)18-22-17-14/h4-6,8-11,19H,2-3,7H2,1H3
InChIKeyYYHGONWTQNKABG-UHFFFAOYSA-N
XLogP3.37
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 3265280
N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773719
N-octyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 19681346
2-methyl-N-(2-propylphenyl)benzenesulfonamide
CID 63000036
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
methyl 2-[(2-butylphenyl)sulfamoyl]benzoate
CID 54336773
N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774651
N-(2-butylphenyl)-2-nitrobenzenesulfonamide
CID 22774386
N-(2-butylphenyl)-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22774401
4-butyl-N-(2-butylphenyl)benzenesulfonamide
CID 22774370
N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773615
2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid
CID 17374414

Frequently Asked Questions

What is the IUPAC name of N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 22774384) is N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide is CCCCc1ccccc1NS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is YYHGONWTQNKABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-2-3-7-12-8-4-5-9-13(12)19-23(20,21)15-11-6-10-14-16(15)18-22-17-14/h4-6,8-11,19H,2-3,7H2,1H3.
What are the key properties of N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 331.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 22774384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).