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

C26H32N4O5S2 — CID 43958872

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

4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 43958872) has the molecular formula C26H32N4O5S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 43958872
• Molecular Formula: C26H32N4O5S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.18
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C26H32N4O5S2/c1-28(2)13-14-30(26-27-21-17-22-23(18-24(21)36-26)35-16-15-34-22)25(31)19-7-9-20(10-8-19)37(32,33)29-11-5-3-4-6-12-29/h7-10,17-18H,3-6,11-16H2,1-2H3
• InChIKey: IFXAXXRUJHXFAQ-UHFFFAOYSA-N
• XLogP: 3.84
• 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	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (CID 43958872) is 4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

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

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3.

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

The InChIKey is IFXAXXRUJHXFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S2/c1-28(2)13-14-30(26-27-21-17-22-23(18-24(21)36-26)35-16-15-34-22)25(31)19-7-9-20(10-8-19)37(32,33)29-11-5-3-4-6-12-29/h7-10,17-18H,3-6,11-16H2,1-2H3.

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

4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 544.70 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 43958872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).