4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

C25H32Cl2N4O4S2 — CID 44938587

About 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44938587) has the molecular formula C25H32Cl2N4O4S2 and a molecular weight of 587.60 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• PubChem CID: 44938587
• Molecular Formula: C25H32Cl2N4O4S2
• Molecular Weight: 587.60 g/mol
• Exact Mass: 586.12
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• SMILES: COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12.Cl
• InChI: InChI=1S/C25H31ClN4O4S2.ClH/c1-28(2)16-17-30(25-27-22-21(34-3)13-12-20(26)23(22)35-25)24(31)18-8-10-19(11-9-18)36(32,33)29-14-6-4-5-7-15-29;/h8-13H,4-7,14-17H2,1-3H3;1H
• InChIKey: SAJPNLWVFYZJMM-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 44938587) is 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12.Cl.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The InChIKey is SAJPNLWVFYZJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4S2.ClH/c1-28(2)16-17-30(25-27-22-21(34-3)13-12-20(26)23(22)35-25)24(31)18-8-10-19(11-9-18)36(32,33)29-14-6-4-5-7-15-29;/h8-13H,4-7,14-17H2,1-3H3;1H.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 587.60 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44938587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).