N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C13H15N3O2S2 — CID 75403411

IUPACN-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NCc1nccs1)N1CCc2ccccc2C1
InChIInChI=1S/C13H15N3O2S2/c17-20(18,15-9-13-14-6-8-19-13)16-7-5-11-3-1-2-4-12(11)10-16/h1-4,6,8,15H,5,7,9-10H2
InChIKeyLBLYIUGKRSZCDP-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.54
Rot. Bonds4

About N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 75403411) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID75403411
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC NameN-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NCc1nccs1)N1CCc2ccccc2C1
InChIInChI=1S/C13H15N3O2S2/c17-20(18,15-9-13-14-6-8-19-13)16-7-5-11-3-1-2-4-12(11)10-16/h1-4,6,8,15H,5,7,9-10H2
InChIKeyLBLYIUGKRSZCDP-UHFFFAOYSA-N
XLogP1.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide 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 N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 75403411) is N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S(=O)(NCc1nccs1)N1CCc2ccccc2C1.
What is the InChIKey of N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is LBLYIUGKRSZCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c17-20(18,15-9-13-14-6-8-19-13)16-7-5-11-3-1-2-4-12(11)10-16/h1-4,6,8,15H,5,7,9-10H2.
What are the key properties of N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 309.42 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 75403411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).