5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride

C26H28Cl3N5O4S — CID 25271233

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride (PubChem CID 25271233) has the molecular formula C26H28Cl3N5O4S and a molecular weight of 612.97 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride
• PubChem CID: 25271233
• Molecular Formula: C26H28Cl3N5O4S
• Molecular Weight: 612.97 g/mol
• Exact Mass: 611.09
• IUPAC Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride
• SMILES: CCN(CC)CC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1.Cl
• InChI: InChI=1S/C26H27Cl2N5O4S.ClH/c1-4-33(5-2)16-24(34)32-38(3,37)20-10-6-17(7-11-20)25(35)30-22-12-8-18(27)14-21(22)26(36)31-23-13-9-19(28)15-29-23;/h6-15H,4-5,16H2,1-3H3,(H,30,35)(H,29,31,36);1H
• InChIKey: LREPUUDAAXOKME-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 120.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.97
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride?

The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride (CID 25271233) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride.

What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride?

The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride is CCN(CC)CC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1.Cl.

What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride?

The InChIKey is LREPUUDAAXOKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O4S.ClH/c1-4-33(5-2)16-24(34)32-38(3,37)20-10-6-17(7-11-20)25(35)30-22-12-8-18(27)14-21(22)26(36)31-23-13-9-19(28)15-29-23;/h6-15H,4-5,16H2,1-3H3,(H,30,35)(H,29,31,36);1H.

What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride?

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride has a molecular weight of 612.97 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride is sourced from PubChem (CID 25271233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).