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

C19H20N4O4S — CID 78858136

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
SMILESO=c1[nH]c(=O)c2cc(S(=O)(=O)NCCN3CCc4ccccc4C3)ccc2[nH]1
InChIInChI=1S/C19H20N4O4S/c24-18-16-11-15(5-6-17(16)21-19(25)22-18)28(26,27)20-8-10-23-9-7-13-3-1-2-4-14(13)12-23/h1-6,11,20H,7-10,12H2,(H2,21,22,24,25)
InChIKeyGYJOLTGLAPIBPB-UHFFFAOYSA-N
MW400.46 g/mol
LogP0.55
Rot. Bonds5

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide (PubChem CID 78858136) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
PubChem CID78858136
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
SMILESO=c1[nH]c(=O)c2cc(S(=O)(=O)NCCN3CCc4ccccc4C3)ccc2[nH]1
InChIInChI=1S/C19H20N4O4S/c24-18-16-11-15(5-6-17(16)21-19(25)22-18)28(26,27)20-8-10-23-9-7-13-3-1-2-4-14(13)12-23/h1-6,11,20H,7-10,12H2,(H2,21,22,24,25)
InChIKeyGYJOLTGLAPIBPB-UHFFFAOYSA-N
XLogP0.55
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 46361480
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-[3-(N-methylanilino)propyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 52565588
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007
N-[3-(N-ethylanilino)propyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 52565688
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-cyclopentyl-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 134034344
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
N-[2-(methylamino)propyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide;hydrochloride
CID 120825205

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide (CID 78858136) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide is O=c1[nH]c(=O)c2cc(S(=O)(=O)NCCN3CCc4ccccc4C3)ccc2[nH]1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The InChIKey is GYJOLTGLAPIBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c24-18-16-11-15(5-6-17(16)21-19(25)22-18)28(26,27)20-8-10-23-9-7-13-3-1-2-4-14(13)12-23/h1-6,11,20H,7-10,12H2,(H2,21,22,24,25).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide has a molecular weight of 400.46 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 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)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide is sourced from PubChem (CID 78858136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).