N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C15H12N2O4S2 — CID 4990247

IUPACN-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc2ncsc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12N2O4S2/c18-23(19,11-2-4-13-14(8-11)21-6-5-20-13)17-10-1-3-12-15(7-10)22-9-16-12/h1-4,7-9,17H,5-6H2
InChIKeyQYQJRCVLIFRQIM-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.87
Rot. Bonds3

About N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 4990247) has the molecular formula C15H12N2O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID4990247
Molecular FormulaC15H12N2O4S2
Molecular Weight348.41 g/mol
Exact Mass348.02
IUPAC NameN-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc2ncsc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12N2O4S2/c18-23(19,11-2-4-13-14(8-11)21-6-5-20-13)17-10-1-3-12-15(7-10)22-9-16-12/h1-4,7-9,17H,5-6H2
InChIKeyQYQJRCVLIFRQIM-UHFFFAOYSA-N
XLogP2.87
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110724383
N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 50839904
N-[4-(1,3-benzothiazol-6-ylsulfamoyl)phenyl]acetamide
CID 74225339
6-amino-N-(1,3-benzothiazol-6-yl)pyridine-3-sulfonamide
CID 107801222
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-(6-amino-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60791769
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(1,3-benzothiazol-6-yl)-2-(methylamino)pyridine-4-sulfonamide
CID 107801209
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51177885
N-[2-(dimethylamino)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71790233

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 4990247) is N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1ccc2ncsc2c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is QYQJRCVLIFRQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S2/c18-23(19,11-2-4-13-14(8-11)21-6-5-20-13)17-10-1-3-12-15(7-10)22-9-16-12/h1-4,7-9,17H,5-6H2.
What are the key properties of N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 348.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 4990247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).