N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride

C21H24ClFN4O5S2 — CID 18585934

About N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride

N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 18585934) has the molecular formula C21H24ClFN4O5S2 and a molecular weight of 531.03 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• PubChem CID: 18585934
• Molecular Formula: C21H24ClFN4O5S2
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.09
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl
• InChI: InChI=1S/C21H23FN4O5S2.ClH/c1-24(2)11-12-25(21-23-18-10-7-16(26(28)29)14-19(18)32-21)20(27)4-3-13-33(30,31)17-8-5-15(22)6-9-17;/h5-10,14H,3-4,11-13H2,1-2H3;1H
• InChIKey: LLWOWVQJFLDUFV-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 113.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 18585934) is N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride is CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The InChIKey is LLWOWVQJFLDUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O5S2.ClH/c1-24(2)11-12-25(21-23-18-10-7-16(26(28)29)14-19(18)32-21)20(27)4-3-13-33(30,31)17-8-5-15(22)6-9-17;/h5-10,14H,3-4,11-13H2,1-2H3;1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 531.03 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 18585934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).