lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate

C32H30LiN3O7S2 — CID 20699659

About lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699659) has the molecular formula C32H30LiN3O7S2 and a molecular weight of 639.68 g/mol. Its IUPAC name is lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 20699659
• Molecular Formula: C32H30LiN3O7S2
• Molecular Weight: 639.68 g/mol
• Exact Mass: 639.17
• IUPAC Name: lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: CSCCC(NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
• InChI: InChI=1S/C32H31N3O7S2.Li/c1-22-9-6-7-14-27(22)29-19-23(15-16-28(29)31(36)33-30(32(37)38)17-18-43-2)21-34(24-10-4-3-5-11-24)44(41,42)26-13-8-12-25(20-26)35(39)40;/h3-16,19-20,30H,17-18,21H2,1-2H3,(H,33,36)(H,37,38);/q;+1/p-1
• InChIKey: GPJMBFAXJLNSTC-UHFFFAOYSA-M
• XLogP: 1.57
• TPSA: 149.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699659) is lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1-c1ccccc1C)C(=O)[O-].[Li+].

What is the InChIKey of lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is GPJMBFAXJLNSTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H31N3O7S2.Li/c1-22-9-6-7-14-27(22)29-19-23(15-16-28(29)31(36)33-30(32(37)38)17-18-43-2)21-34(24-10-4-3-5-11-24)44(41,42)26-13-8-12-25(20-26)35(39)40;/h3-16,19-20,30H,17-18,21H2,1-2H3,(H,33,36)(H,37,38);/q;+1/p-1.

What are the key properties of lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?

lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 639.68 g/mol, XLogP of 1.57, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).