N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H14N2O4S — CID 121325256

IUPACN-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccc2cnccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N2O4S/c20-24(21,13-4-5-16-17(10-13)23-9-8-22-16)19-15-3-1-2-12-11-18-7-6-14(12)15/h1-7,10-11,19H,8-9H2
InChIKeyQYTGSNGNCQHITP-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.81
Rot. Bonds3

About N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 121325256) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID121325256
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC NameN-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccc2cnccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N2O4S/c20-24(21,13-4-5-16-17(10-13)23-9-8-22-16)19-15-3-1-2-12-11-18-7-6-14(12)15/h1-7,10-11,19H,8-9H2
InChIKeyQYTGSNGNCQHITP-UHFFFAOYSA-N
XLogP2.81
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 121325256) is N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1cccc2cnccc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is QYTGSNGNCQHITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-24(21,13-4-5-16-17(10-13)23-9-8-22-16)19-15-3-1-2-12-11-18-7-6-14(12)15/h1-7,10-11,19H,8-9H2.
What are the key properties of N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 342.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 121325256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).