N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride

About N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride

N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride (PubChem CID 21091850) has the molecular formula C21H26ClN3O5S2 and a molecular weight of 500.04 g/mol. Its IUPAC name is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name	N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride
PubChem CID	21091850
Molecular Formula	C21H26ClN3O5S2
Molecular Weight	500.04 g/mol
Exact Mass	499.10
IUPAC Name	N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride
SMILES	COc1cc2c(cc1OC)CN(CCCNS(=O)(=O)c1ccc(-c3ccno3)s1)CC2.Cl
InChI	InChI=1S/C21H25N3O5S2.ClH/c1-27-18-12-15-7-11-24(14-16(15)13-19(18)28-2)10-3-8-23-31(25,26)21-5-4-20(30-21)17-6-9-22-29-17;/h4-6,9,12-13,23H,3,7-8,10-11,14H2,1-2H3;1H
InChIKey	ZJQUSCRHOFHDAF-UHFFFAOYSA-N
XLogP	3.57
TPSA	93.90 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride?

The IUPAC name of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride (CID 21091850) is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride.

What is the SMILES notation for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride?

The canonical SMILES for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride is COc1cc2c(cc1OC)CN(CCCNS(=O)(=O)c1ccc(-c3ccno3)s1)CC2.Cl.

What is the InChIKey of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride?

The InChIKey is ZJQUSCRHOFHDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2.ClH/c1-27-18-12-15-7-11-24(14-16(15)13-19(18)28-2)10-3-8-23-31(25,26)21-5-4-20(30-21)17-6-9-22-29-17;/h4-6,9,12-13,23H,3,7-8,10-11,14H2,1-2H3;1H.

What are the key properties of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride?

N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride has a molecular weight of 500.04 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 21091850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).