N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride

C29H35ClN4O3S2 — CID 44928830

About N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 44928830) has the molecular formula C29H35ClN4O3S2 and a molecular weight of 587.21 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 44928830
• Molecular Formula: C29H35ClN4O3S2
• Molecular Weight: 587.21 g/mol
• Exact Mass: 586.18
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1nc2cc(C)c(C)cc2s1.Cl
• InChI: InChI=1S/C29H34N4O3S2.ClH/c1-6-32(7-2)16-17-33(29-30-26-18-21(4)22(5)19-27(26)37-29)28(34)24-10-8-9-11-25(24)31-38(35,36)23-14-12-20(3)13-15-23;/h8-15,18-19,31H,6-7,16-17H2,1-5H3;1H
• InChIKey: ZZCIWUXHZRSAGE-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.21
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (CID 44928830) is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1nc2cc(C)c(C)cc2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The InChIKey is ZZCIWUXHZRSAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S2.ClH/c1-6-32(7-2)16-17-33(29-30-26-18-21(4)22(5)19-27(26)37-29)28(34)24-10-8-9-11-25(24)31-38(35,36)23-14-12-20(3)13-15-23;/h8-15,18-19,31H,6-7,16-17H2,1-5H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 587.21 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 44928830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).