N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

C26H32N4O5S2 — CID 43958880

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43958880) has the molecular formula C26H32N4O5S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 43958880
• Molecular Formula: C26H32N4O5S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CC1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)CC1
• InChI: InChI=1S/C26H32N4O5S2/c1-18-8-10-29(11-9-18)37(32,33)20-6-4-19(5-7-20)25(31)30(13-12-28(2)3)26-27-21-16-22-23(17-24(21)36-26)35-15-14-34-22/h4-7,16-18H,8-15H2,1-3H3
• InChIKey: JXVMOEAOJFRKIX-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 43958880) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)CC1.

What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is JXVMOEAOJFRKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S2/c1-18-8-10-29(11-9-18)37(32,33)20-6-4-19(5-7-20)25(31)30(13-12-28(2)3)26-27-21-16-22-23(17-24(21)36-26)35-15-14-34-22/h4-7,16-18H,8-15H2,1-3H3.

What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 544.70 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43958880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).