N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C20H21N3O5S — CID 3242215

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc4C3)ccc21
InChIInChI=1S/C20H21N3O5S/c1-22-17-7-6-16(12-18(17)28-20(22)25)29(26,27)21-10-8-19(24)23-11-9-14-4-2-3-5-15(14)13-23/h2-7,12,21H,8-11,13H2,1H3
InChIKeyXGPLZECFQKRRGJ-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.38
Rot. Bonds5

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 3242215) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID3242215
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc4C3)ccc21
InChIInChI=1S/C20H21N3O5S/c1-22-17-7-6-16(12-18(17)28-20(22)25)29(26,27)21-10-8-19(24)23-11-9-14-4-2-3-5-15(14)13-23/h2-7,12,21H,8-11,13H2,1H3
InChIKeyXGPLZECFQKRRGJ-UHFFFAOYSA-N
XLogP1.38
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide
CID 3241000
3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 110371066
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
3-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 46258694
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 35811464
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
CID 10069593
N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide
CID 46258690
N-[3-oxo-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 91642903
N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
N-(5-hydroxypentyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 107319361
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110371057
N-(3-chlorophenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide
CID 126458383

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 3242215) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc4C3)ccc21.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is XGPLZECFQKRRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-22-17-7-6-16(12-18(17)28-20(22)25)29(26,27)21-10-8-19(24)23-11-9-14-4-2-3-5-15(14)13-23/h2-7,12,21H,8-11,13H2,1H3.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 415.47 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 3242215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).