5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride

C21H29Cl2N3O3S — CID 69232348

About 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride

5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride (PubChem CID 69232348) has the molecular formula C21H29Cl2N3O3S and a molecular weight of 474.45 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride
• PubChem CID: 69232348
• Molecular Formula: C21H29Cl2N3O3S
• Molecular Weight: 474.45 g/mol
• Exact Mass: 473.13
• IUPAC Name: 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride
• SMILES: CN1c2ccc(C(=O)CCCCNCCc3ccccc3Cl)cc2N(C)S1(O)O.Cl
• InChI: InChI=1S/C21H28ClN3O3S.ClH/c1-24-19-11-10-17(15-20(19)25(2)29(24,27)28)21(26)9-5-6-13-23-14-12-16-7-3-4-8-18(16)22;/h3-4,7-8,10-11,15,23,27-28H,5-6,9,12-14H2,1-2H3;1H
• InChIKey: VRCZPQVUVSTBMC-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 76.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.45
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride?

The IUPAC name of 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride (CID 69232348) is 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride.

What is the SMILES notation for 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride?

The canonical SMILES for 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride is CN1c2ccc(C(=O)CCCCNCCc3ccccc3Cl)cc2N(C)S1(O)O.Cl.

What is the InChIKey of 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride?

The InChIKey is VRCZPQVUVSTBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S.ClH/c1-24-19-11-10-17(15-20(19)25(2)29(24,27)28)21(26)9-5-6-13-23-14-12-16-7-3-4-8-18(16)22;/h3-4,7-8,10-11,15,23,27-28H,5-6,9,12-14H2,1-2H3;1H.

What are the key properties of 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride?

5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride has a molecular weight of 474.45 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride is sourced from PubChem (CID 69232348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).