N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide

C24H30FN3O4S2 — CID 41272939

About N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide

N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide (PubChem CID 41272939) has the molecular formula C24H30FN3O4S2 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
• PubChem CID: 41272939
• Molecular Formula: C24H30FN3O4S2
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.17
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
• SMILES: CCN(CC)CCN(C(=O)CCCS(=O)(=O)c1ccc(OC)cc1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C24H30FN3O4S2/c1-4-27(5-2)14-15-28(24-26-21-13-8-18(25)17-22(21)33-24)23(29)7-6-16-34(30,31)20-11-9-19(32-3)10-12-20/h8-13,17H,4-7,14-16H2,1-3H3
• InChIKey: VWAVJPFIRKZZMX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide (CID 41272939) is N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide is CCN(CC)CCN(C(=O)CCCS(=O)(=O)c1ccc(OC)cc1)c1nc2ccc(F)cc2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?

The InChIKey is VWAVJPFIRKZZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4S2/c1-4-27(5-2)14-15-28(24-26-21-13-8-18(25)17-22(21)33-24)23(29)7-6-16-34(30,31)20-11-9-19(32-3)10-12-20/h8-13,17H,4-7,14-16H2,1-3H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?

N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide has a molecular weight of 507.65 g/mol, XLogP of 4.37, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide is sourced from PubChem (CID 41272939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).