N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide

C21H28Cl2N6O3S — CID 66988821

About N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide

N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide (PubChem CID 66988821) has the molecular formula C21H28Cl2N6O3S and a molecular weight of 515.47 g/mol. Its IUPAC name is N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide
• PubChem CID: 66988821
• Molecular Formula: C21H28Cl2N6O3S
• Molecular Weight: 515.47 g/mol
• Exact Mass: 514.13
• IUPAC Name: N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide
• SMILES: Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(CCn1nccn1)C(=O)N1CCC2CCCCC2C1
• InChI: InChI=1S/C21H28Cl2N6O3S/c22-16-11-17(23)20(18(24)12-16)33(31,32)27-19(6-10-29-25-7-8-26-29)21(30)28-9-5-14-3-1-2-4-15(14)13-28/h7-8,11-12,14-15,19,27H,1-6,9-10,13,24H2
• InChIKey: YJDRINVGZYWBQM-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.47
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide?

The IUPAC name of N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide (CID 66988821) is N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide.

What is the SMILES notation for N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide?

The canonical SMILES for N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide is Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(CCn1nccn1)C(=O)N1CCC2CCCCC2C1.

What is the InChIKey of N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide?

The InChIKey is YJDRINVGZYWBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N6O3S/c22-16-11-17(23)20(18(24)12-16)33(31,32)27-19(6-10-29-25-7-8-26-29)21(30)28-9-5-14-3-1-2-4-15(14)13-28/h7-8,11-12,14-15,19,27H,1-6,9-10,13,24H2.

What are the key properties of N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide?

N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide has a molecular weight of 515.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-4-(triazol-2-yl)butan-2-yl]-2-amino-4,6-dichlorobenzenesulfonamide is sourced from PubChem (CID 66988821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).