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

C20H22ClFN4O5S2 — CID 44928098

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

N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride (PubChem CID 44928098) has the molecular formula C20H22ClFN4O5S2 and a molecular weight of 517.00 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
• PubChem CID: 44928098
• Molecular Formula: C20H22ClFN4O5S2
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.07
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)CCS(=O)(=O)c1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl
• InChI: InChI=1S/C20H21FN4O5S2.ClH/c1-23(2)10-11-24(20-22-17-8-5-15(25(27)28)13-18(17)31-20)19(26)9-12-32(29,30)16-6-3-14(21)4-7-16;/h3-8,13H,9-12H2,1-2H3;1H
• InChIKey: FDEAVIRKRCHLKP-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 113.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	3.52
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]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride (CID 44928098) is N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

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

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

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

The InChIKey is FDEAVIRKRCHLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O5S2.ClH/c1-23(2)10-11-24(20-22-17-8-5-15(25(27)28)13-18(17)31-20)19(26)9-12-32(29,30)16-6-3-14(21)4-7-16;/h3-8,13H,9-12H2,1-2H3;1H.

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

N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride has a molecular weight of 517.00 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 44928098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).