sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride

C25H27ClNNaO6S — CID 173221475

About sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride

sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride (PubChem CID 173221475) has the molecular formula C25H27ClNNaO6S and a molecular weight of 528.00 g/mol. Its IUPAC name is sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride.

Molecular Properties

• Compound Name: sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride
• PubChem CID: 173221475
• Molecular Formula: C25H27ClNNaO6S
• Molecular Weight: 528.00 g/mol
• Exact Mass: 527.11
• IUPAC Name: sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride
• SMILES: COc1ccc(S(=O)(=O)c2ccc(CCCNC[C@@H](O)c3cccc(Cl)c3)cc2)cc1C(=O)O.[H-].[Na+]
• InChI: InChI=1S/C25H26ClNO6S.Na.H/c1-33-24-12-11-21(15-22(24)25(29)30)34(31,32)20-9-7-17(8-10-20)4-3-13-27-16-23(28)18-5-2-6-19(26)14-18;;/h2,5-12,14-15,23,27-28H,3-4,13,16H2,1H3,(H,29,30);;/q;+1;-1/t23-;;/m1../s1
• InChIKey: ARMACJLDAJARKP-MQWQBNKOSA-N
• XLogP: 1.25
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.00
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride?

The IUPAC name of sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride (CID 173221475) is sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride.

What is the SMILES notation for sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride?

The canonical SMILES for sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride is COc1ccc(S(=O)(=O)c2ccc(CCCNC[C@@H](O)c3cccc(Cl)c3)cc2)cc1C(=O)O.[H-].[Na+].

What is the InChIKey of sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride?

The InChIKey is ARMACJLDAJARKP-MQWQBNKOSA-N. The full InChI is InChI=1S/C25H26ClNO6S.Na.H/c1-33-24-12-11-21(15-22(24)25(29)30)34(31,32)20-9-7-17(8-10-20)4-3-13-27-16-23(28)18-5-2-6-19(26)14-18;;/h2,5-12,14-15,23,27-28H,3-4,13,16H2,1H3,(H,29,30);;/q;+1;-1/t23-;;/m1../s1.

What are the key properties of sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride?

sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride has a molecular weight of 528.00 g/mol, XLogP of 1.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride is sourced from PubChem (CID 173221475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).