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

C21H21N3O3S2 — CID 27376702

IUPACN-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=C(CCc1csc(NS(=O)(=O)c2ccccc2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C21H21N3O3S2/c25-20(24-13-12-16-6-4-5-7-17(16)14-24)11-10-18-15-28-21(22-18)23-29(26,27)19-8-2-1-3-9-19/h1-9,15H,10-14H2,(H,22,23)
InChIKeyRPCNWZPEDWTAHK-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.46
Rot. Bonds6

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

N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 27376702) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID27376702
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC NameN-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=C(CCc1csc(NS(=O)(=O)c2ccccc2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C21H21N3O3S2/c25-20(24-13-12-16-6-4-5-7-17(16)14-24)11-10-18-15-28-21(22-18)23-29(26,27)19-8-2-1-3-9-19/h1-9,15H,10-14H2,(H,22,23)
InChIKeyRPCNWZPEDWTAHK-UHFFFAOYSA-N
XLogP3.46
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 27376702) is N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide is O=C(CCc1csc(NS(=O)(=O)c2ccccc2)n1)N1CCc2ccccc2C1.
What is the InChIKey of N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is RPCNWZPEDWTAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c25-20(24-13-12-16-6-4-5-7-17(16)14-24)11-10-18-15-28-21(22-18)23-29(26,27)19-8-2-1-3-9-19/h1-9,15H,10-14H2,(H,22,23).
What are the key properties of N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide?
N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 427.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 27376702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).