N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

C26H33ClN4O5S2 — CID 44924104

About N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (PubChem CID 44924104) has the molecular formula C26H33ClN4O5S2 and a molecular weight of 581.16 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
• PubChem CID: 44924104
• Molecular Formula: C26H33ClN4O5S2
• Molecular Weight: 581.16 g/mol
• Exact Mass: 580.16
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
• SMILES: CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.Cl
• InChI: InChI=1S/C26H32N4O5S2.ClH/c1-4-19-7-5-6-12-30(19)37(32,33)20-10-8-18(9-11-20)25(31)29(14-13-28(2)3)26-27-21-15-22-23(35-17-34-22)16-24(21)36-26;/h8-11,15-16,19H,4-7,12-14,17H2,1-3H3;1H
• InChIKey: ZXGASJBLBZZWOU-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.16
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (CID 44924104) is N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?

The InChIKey is ZXGASJBLBZZWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S2.ClH/c1-4-19-7-5-6-12-30(19)37(32,33)20-10-8-18(9-11-20)25(31)29(14-13-28(2)3)26-27-21-15-22-23(35-17-34-22)16-24(21)36-26;/h8-11,15-16,19H,4-7,12-14,17H2,1-3H3;1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 581.16 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44924104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).