(2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid

C22H22IN3O7S — CID 163743146

About (2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid (PubChem CID 163743146) has the molecular formula C22H22IN3O7S and a molecular weight of 599.40 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid
• PubChem CID: 163743146
• Molecular Formula: C22H22IN3O7S
• Molecular Weight: 599.40 g/mol
• Exact Mass: 599.02
• IUPAC Name: (2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid
• SMILES: O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc2ccc(OCCCI)cn2c1=O
• InChI: InChI=1S/C22H22IN3O7S/c23-11-4-12-33-16-9-7-15-8-10-18(21(28)26(15)14-16)20(27)24-13-19(22(29)30)25-34(31,32)17-5-2-1-3-6-17/h1-3,5-10,14,19,25H,4,11-13H2,(H,24,27)(H,29,30)/t19-/m0/s1
• InChIKey: LJNJBEYNIANLJS-IBGZPJMESA-N
• XLogP: 1.66
• TPSA: 143.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.40
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid (CID 163743146) is (2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc2ccc(OCCCI)cn2c1=O.

What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid?

The InChIKey is LJNJBEYNIANLJS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22IN3O7S/c23-11-4-12-33-16-9-7-15-8-10-18(21(28)26(15)14-16)20(27)24-13-19(22(29)30)25-34(31,32)17-5-2-1-3-6-17/h1-3,5-10,14,19,25H,4,11-13H2,(H,24,27)(H,29,30)/t19-/m0/s1.

What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid?

(2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid has a molecular weight of 599.40 g/mol, XLogP of 1.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzenesulfonamido)-3-[[7-(3-iodopropoxy)-4-oxoquinolizine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 163743146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).