4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride

C26H35ClN4O3S2 — CID 44922743

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

4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44922743) has the molecular formula C26H35ClN4O3S2 and a molecular weight of 551.18 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
• PubChem CID: 44922743
• Molecular Formula: C26H35ClN4O3S2
• Molecular Weight: 551.18 g/mol
• Exact Mass: 550.18
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2s1.Cl
• InChI: InChI=1S/C26H34N4O3S2.ClH/c1-3-28(4-2)19-20-30(26-27-23-11-7-8-12-24(23)34-26)25(31)21-13-15-22(16-14-21)35(32,33)29-17-9-5-6-10-18-29;/h7-8,11-16H,3-6,9-10,17-20H2,1-2H3;1H
• InChIKey: OVCGZKZIMXLLDU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.18
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride (CID 44922743) is 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride.

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

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2s1.Cl.

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

The InChIKey is OVCGZKZIMXLLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S2.ClH/c1-3-28(4-2)19-20-30(26-27-23-11-7-8-12-24(23)34-26)25(31)21-13-15-22(16-14-21)35(32,33)29-17-9-5-6-10-18-29;/h7-8,11-16H,3-6,9-10,17-20H2,1-2H3;1H.

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

4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 551.18 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44922743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).