2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

C29H32N4O5S — CID 68936793

IUPAC2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc4cc(N5CCOCC5)ccc4c3)cc2)CC1)C(=O)O
InChIInChI=1S/C29H32N4O5S/c1-22(29(34)35)30-39(36,37)33-14-12-31(13-15-33)27-9-5-23(6-10-27)2-3-24-4-7-26-21-28(11-8-25(26)20-24)32-16-18-38-19-17-32/h4-11,20-22,30H,12-19H2,1H3,(H,34,35)
InChIKeyLKFJUILJGBSMSD-UHFFFAOYSA-N
MW548.67 g/mol
LogP2.51
Rot. Bonds6

About 2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (PubChem CID 68936793) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
PubChem CID68936793
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc4cc(N5CCOCC5)ccc4c3)cc2)CC1)C(=O)O
InChIInChI=1S/C29H32N4O5S/c1-22(29(34)35)30-39(36,37)33-14-12-31(13-15-33)27-9-5-23(6-10-27)2-3-24-4-7-26-21-28(11-8-25(26)20-24)32-16-18-38-19-17-32/h4-11,20-22,30H,12-19H2,1H3,(H,34,35)
InChIKeyLKFJUILJGBSMSD-UHFFFAOYSA-N
XLogP2.51
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (CID 68936793) is 2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is CC(NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc4cc(N5CCOCC5)ccc4c3)cc2)CC1)C(=O)O.
What is the InChIKey of 2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The InChIKey is LKFJUILJGBSMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-22(29(34)35)30-39(36,37)33-14-12-31(13-15-33)27-9-5-23(6-10-27)2-3-24-4-7-26-21-28(11-8-25(26)20-24)32-16-18-38-19-17-32/h4-11,20-22,30H,12-19H2,1H3,(H,34,35).
What are the key properties of 2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid has a molecular weight of 548.67 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-(6-morpholin-4-ylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 68936793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).