N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide

C20H21N3O3S — CID 46361480

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide
SMILESO=c1ccc2cc(S(=O)(=O)NCCN3CCc4ccccc4C3)ccc2[nH]1
InChIInChI=1S/C20H21N3O3S/c24-20-8-5-16-13-18(6-7-19(16)22-20)27(25,26)21-10-12-23-11-9-15-3-1-2-4-17(15)14-23/h1-8,13,21H,9-12,14H2,(H,22,24)
InChIKeyPBEWUQHXGOXKFT-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.86
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide (PubChem CID 46361480) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide
PubChem CID46361480
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide
SMILESO=c1ccc2cc(S(=O)(=O)NCCN3CCc4ccccc4C3)ccc2[nH]1
InChIInChI=1S/C20H21N3O3S/c24-20-8-5-16-13-18(6-7-19(16)22-20)27(25,26)21-10-12-23-11-9-15-3-1-2-4-17(15)14-23/h1-8,13,21H,9-12,14H2,(H,22,24)
InChIKeyPBEWUQHXGOXKFT-UHFFFAOYSA-N
XLogP1.86
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 78858136
N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 22548591
2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinoline-6-sulfonamide
CID 22576547
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 123271986
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfamoyl]phenyl]acetamide
CID 42428482
3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide
CID 55603624
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 46275060
2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinoline-6-sulfonamide
CID 22548573
N-(2-fluorophenyl)-3-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]propanamide
CID 46275018

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide (CID 46361480) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide is O=c1ccc2cc(S(=O)(=O)NCCN3CCc4ccccc4C3)ccc2[nH]1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide?
The InChIKey is PBEWUQHXGOXKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-20-8-5-16-13-18(6-7-19(16)22-20)27(25,26)21-10-12-23-11-9-15-3-1-2-4-17(15)14-23/h1-8,13,21H,9-12,14H2,(H,22,24).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 383.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 46361480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).