N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H19N3O3S2 — CID 27805608

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C20H19N3O3S2/c24-19(22-12-10-16-6-4-5-7-17(16)14-22)15-23(20-21-11-13-27-20)28(25,26)18-8-2-1-3-9-18/h1-9,11,13H,10,12,14-15H2
InChIKeyRWAYHAWAMHIZBC-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.92
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 27805608) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID27805608
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C20H19N3O3S2/c24-19(22-12-10-16-6-4-5-7-17(16)14-22)15-23(20-21-11-13-27-20)28(25,26)18-8-2-1-3-9-18/h1-9,11,13H,10,12,14-15H2
InChIKeyRWAYHAWAMHIZBC-UHFFFAOYSA-N
XLogP2.92
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 27805608) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RWAYHAWAMHIZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c24-19(22-12-10-16-6-4-5-7-17(16)14-22)15-23(20-21-11-13-27-20)28(25,26)18-8-2-1-3-9-18/h1-9,11,13H,10,12,14-15H2.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 413.52 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 27805608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).