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

C24H31ClN4O3S2 — CID 18576586

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

4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 18576586) has the molecular formula C24H31ClN4O3S2 and a molecular weight of 523.12 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• PubChem CID: 18576586
• Molecular Formula: C24H31ClN4O3S2
• Molecular Weight: 523.12 g/mol
• Exact Mass: 522.15
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2s1.Cl
• InChI: InChI=1S/C24H30N4O3S2.ClH/c1-26(2)17-18-28(24-25-21-9-5-6-10-22(21)32-24)23(29)19-11-13-20(14-12-19)33(30,31)27-15-7-3-4-8-16-27;/h5-6,9-14H,3-4,7-8,15-18H2,1-2H3;1H
• InChIKey: NKJTVPADUZEZQP-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.12
LogP ≤ 5	4.49
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-(dimethylamino)ethyl]benzamide;hydrochloride?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 18576586) is 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

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

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is CN(C)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-(dimethylamino)ethyl]benzamide;hydrochloride?

The InChIKey is NKJTVPADUZEZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2.ClH/c1-26(2)17-18-28(24-25-21-9-5-6-10-22(21)32-24)23(29)19-11-13-20(14-12-19)33(30,31)27-15-7-3-4-8-16-27;/h5-6,9-14H,3-4,7-8,15-18H2,1-2H3;1H.

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

4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 523.12 g/mol, XLogP of 4.49, 7 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-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 18576586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).