3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C32H53N5O4S — CID 175804533

About 3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175804533) has the molecular formula C32H53N5O4S and a molecular weight of 603.87 g/mol. Its IUPAC name is 3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175804533
• Molecular Formula: C32H53N5O4S
• Molecular Weight: 603.87 g/mol
• Exact Mass: 603.38
• IUPAC Name: 3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: NC1CCN(S(=O)(=O)CCCCCCCCCCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3)CC1
• InChI: InChI=1S/C32H53N5O4S/c33-27-18-21-37(22-19-27)42(40,41)23-12-10-8-6-4-2-1-3-5-7-9-11-20-34-29-15-13-14-26-24-36(25-28(26)29)30-16-17-31(38)35-32(30)39/h13-15,27,30,34H,1-12,16-25,33H2,(H,35,38,39)
• InChIKey: PXOQPNUBYRIAMK-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.87
LogP ≤ 5	4.65
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175804533) is 3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is NC1CCN(S(=O)(=O)CCCCCCCCCCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3)CC1.

What is the InChIKey of 3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PXOQPNUBYRIAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N5O4S/c33-27-18-21-37(22-19-27)42(40,41)23-12-10-8-6-4-2-1-3-5-7-9-11-20-34-29-15-13-14-26-24-36(25-28(26)29)30-16-17-31(38)35-32(30)39/h13-15,27,30,34H,1-12,16-25,33H2,(H,35,38,39).

What are the key properties of 3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 603.87 g/mol, XLogP of 4.65, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175804533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).