4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole

C15H13N3O2S2 — CID 3236855

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCc2ccccc2C1
InChIInChI=1S/C15H13N3O2S2/c19-22(20,14-7-3-6-13-15(14)17-21-16-13)18-9-8-11-4-1-2-5-12(11)10-18/h1-7H,8-10H2
InChIKeyKTTRPYWGKZXTPS-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.44
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole (PubChem CID 3236855) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole
PubChem CID3236855
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCc2ccccc2C1
InChIInChI=1S/C15H13N3O2S2/c19-22(20,14-7-3-6-13-15(14)17-21-16-13)18-9-8-11-4-1-2-5-12(11)10-18/h1-7H,8-10H2
InChIKeyKTTRPYWGKZXTPS-UHFFFAOYSA-N
XLogP2.44
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole (CID 3236855) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole?
The InChIKey is KTTRPYWGKZXTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c19-22(20,14-7-3-6-13-15(14)17-21-16-13)18-9-8-11-4-1-2-5-12(11)10-18/h1-7H,8-10H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole has a molecular weight of 331.42 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 3236855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).