2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride

C22H25Cl3N4O4S — CID 87968107

About 2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride

2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride (PubChem CID 87968107) has the molecular formula C22H25Cl3N4O4S and a molecular weight of 547.89 g/mol. Its IUPAC name is 2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride
• PubChem CID: 87968107
• Molecular Formula: C22H25Cl3N4O4S
• Molecular Weight: 547.89 g/mol
• Exact Mass: 546.07
• IUPAC Name: 2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride
• SMILES: Cl.Cl.NC(=O)c1cc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3ccc(Cl)nc3)cc2)ccc1N
• InChI: InChI=1S/C22H23ClN4O4S.2ClH/c23-21-8-3-15(12-27-21)20(28)13-26-10-9-14-1-4-16(5-2-14)32(30,31)17-6-7-19(24)18(11-17)22(25)29;;/h1-8,11-12,20,26,28H,9-10,13,24H2,(H2,25,29);2*1H/t20-;;/m0../s1
• InChIKey: AVPCGDOVJHVBJL-FJSYBICCSA-N
• XLogP: 2.96
• TPSA: 148.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.89
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride?

The IUPAC name of 2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride (CID 87968107) is 2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride.

What is the SMILES notation for 2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride?

The canonical SMILES for 2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride is Cl.Cl.NC(=O)c1cc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3ccc(Cl)nc3)cc2)ccc1N.

What is the InChIKey of 2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride?

The InChIKey is AVPCGDOVJHVBJL-FJSYBICCSA-N. The full InChI is InChI=1S/C22H23ClN4O4S.2ClH/c23-21-8-3-15(12-27-21)20(28)13-26-10-9-14-1-4-16(5-2-14)32(30,31)17-6-7-19(24)18(11-17)22(25)29;;/h1-8,11-12,20,26,28H,9-10,13,24H2,(H2,25,29);2*1H/t20-;;/m0../s1.

What are the key properties of 2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride?

2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride has a molecular weight of 547.89 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 87968107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).