N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide

C15H11N3O6S — CID 1448355

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1cccc3nonc13)OCO2
InChIInChI=1S/C15H11N3O6S/c1-8(19)9-5-12-13(23-7-22-12)6-11(9)18-25(20,21)14-4-2-3-10-15(14)17-24-16-10/h2-6,18H,7H2,1H3
InChIKeyYUBLDCNFPKARSW-UHFFFAOYSA-N
MW361.34 g/mol
LogP1.95
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 1448355) has the molecular formula C15H11N3O6S and a molecular weight of 361.34 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID1448355
Molecular FormulaC15H11N3O6S
Molecular Weight361.34 g/mol
Exact Mass361.04
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1cccc3nonc13)OCO2
InChIInChI=1S/C15H11N3O6S/c1-8(19)9-5-12-13(23-7-22-12)6-11(9)18-25(20,21)14-4-2-3-10-15(14)17-24-16-10/h2-6,18H,7H2,1H3
InChIKeyYUBLDCNFPKARSW-UHFFFAOYSA-N
XLogP1.95
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide
CID 1448349
N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774651
N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774384
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 3583124
N-(2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 3265280
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773615
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1448342
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-chloro-4-fluorobenzenesulfonamide
CID 5020246
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide
CID 15994133
N-(4-iodo-3-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 11531746
N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 4092014

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 1448355) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide is CC(=O)c1cc2c(cc1NS(=O)(=O)c1cccc3nonc13)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is YUBLDCNFPKARSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6S/c1-8(19)9-5-12-13(23-7-22-12)6-11(9)18-25(20,21)14-4-2-3-10-15(14)17-24-16-10/h2-6,18H,7H2,1H3.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 361.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 1448355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).