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

C27H34ClN4O5S2- — CID 53352963

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

4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride (PubChem CID 53352963) has the molecular formula C27H34ClN4O5S2- and a molecular weight of 594.18 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-[3-(dimethylamino)propyl]benzamide chloride.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride
• PubChem CID: 53352963
• Molecular Formula: C27H34ClN4O5S2-
• Molecular Weight: 594.18 g/mol
• Exact Mass: 593.17
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride
• SMILES: CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3.[Cl-]
• InChI: InChI=1S/C27H34N4O5S2.ClH/c1-29(2)12-7-15-31(27-28-22-18-23-24(19-25(22)37-27)36-17-16-35-23)26(32)20-8-10-21(11-9-20)38(33,34)30-13-5-3-4-6-14-30;/h8-11,18-19H,3-7,12-17H2,1-2H3;1H/p-1
• InChIKey: BFNHYKAHDBHLDU-UHFFFAOYSA-M
• XLogP: 1.23
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.18
LogP ≤ 5	1.23
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-[3-(dimethylamino)propyl]benzamide chloride?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride (CID 53352963) is 4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride.

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-[3-(dimethylamino)propyl]benzamide chloride?

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

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-[3-(dimethylamino)propyl]benzamide chloride?

The InChIKey is BFNHYKAHDBHLDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34N4O5S2.ClH/c1-29(2)12-7-15-31(27-28-22-18-23-24(19-25(22)37-27)36-17-16-35-23)26(32)20-8-10-21(11-9-20)38(33,34)30-13-5-3-4-6-14-30;/h8-11,18-19H,3-7,12-17H2,1-2H3;1H/p-1.

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-[3-(dimethylamino)propyl]benzamide chloride?

4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride has a molecular weight of 594.18 g/mol, XLogP of 1.23, 8 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-[3-(dimethylamino)propyl]benzamide chloride is sourced from PubChem (CID 53352963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).