methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate

C32H34N4O5S — CID 91245427

About methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate

methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate (PubChem CID 91245427) has the molecular formula C32H34N4O5S and a molecular weight of 586.71 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
• PubChem CID: 91245427
• Molecular Formula: C32H34N4O5S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.22
• IUPAC Name: methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
• SMILES: COC(=O)[C@@H](C)NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc4c(c3)C(NCc3ccccc3)=CCO4)cc2)CC1
• InChI: InChI=1S/C32H34N4O5S/c1-24(32(37)40-2)34-42(38,39)36-19-17-35(18-20-36)28-13-10-25(11-14-28)8-9-26-12-15-31-29(22-26)30(16-21-41-31)33-23-27-6-4-3-5-7-27/h3-7,10-16,22,24,33-34H,17-21,23H2,1-2H3/t24-/m1/s1
• InChIKey: GDKJWHVGTONKGB-XMMPIXPASA-N
• XLogP: 3.13
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate?

The IUPAC name of methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate (CID 91245427) is methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate.

What is the SMILES notation for methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate?

The canonical SMILES for methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate is COC(=O)[C@@H](C)NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc4c(c3)C(NCc3ccccc3)=CCO4)cc2)CC1.

What is the InChIKey of methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate?

The InChIKey is GDKJWHVGTONKGB-XMMPIXPASA-N. The full InChI is InChI=1S/C32H34N4O5S/c1-24(32(37)40-2)34-42(38,39)36-19-17-35(18-20-36)28-13-10-25(11-14-28)8-9-26-12-15-31-29(22-26)30(16-21-41-31)33-23-27-6-4-3-5-7-27/h3-7,10-16,22,24,33-34H,17-21,23H2,1-2H3/t24-/m1/s1.

What are the key properties of methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate?

methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate has a molecular weight of 586.71 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate is sourced from PubChem (CID 91245427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).