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

C26H35N3O3S2 — CID 41272759

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

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide (PubChem CID 41272759) has the molecular formula C26H35N3O3S2 and a molecular weight of 501.72 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
• PubChem CID: 41272759
• Molecular Formula: C26H35N3O3S2
• Molecular Weight: 501.72 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
• SMILES: CCc1ccc2nc(N(CCN(CC)CC)C(=O)CCCS(=O)(=O)c3ccc(C)cc3)sc2c1
• InChI: InChI=1S/C26H35N3O3S2/c1-5-21-12-15-23-24(19-21)33-26(27-23)29(17-16-28(6-2)7-3)25(30)9-8-18-34(31,32)22-13-10-20(4)11-14-22/h10-15,19H,5-9,16-18H2,1-4H3
• InChIKey: YPEGYMSGYVPAPK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.72
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide (CID 41272759) is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide is CCc1ccc2nc(N(CCN(CC)CC)C(=O)CCCS(=O)(=O)c3ccc(C)cc3)sc2c1.

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

The InChIKey is YPEGYMSGYVPAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S2/c1-5-21-12-15-23-24(19-21)33-26(27-23)29(17-16-28(6-2)7-3)25(30)9-8-18-34(31,32)22-13-10-20(4)11-14-22/h10-15,19H,5-9,16-18H2,1-4H3.

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

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide has a molecular weight of 501.72 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide is sourced from PubChem (CID 41272759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).