1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide

C60H76N6O12S2 — CID 73295417

About 1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide (PubChem CID 73295417) has the molecular formula C60H76N6O12S2 and a molecular weight of 1137.43 g/mol. Its IUPAC name is 1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide
• PubChem CID: 73295417
• Molecular Formula: C60H76N6O12S2
• Molecular Weight: 1137.43 g/mol
• Exact Mass: 1136.50
• IUPAC Name: 1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide
• SMILES: O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCCCC2)cc1)c1ccc(C(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@@H]3c4ccccc4C[C@H]3N3CCCCC3)cc2)cc1
• InChI: InChI=1S/C60H76N6O12S2/c67-59(61-27-35-73-39-41-75-37-29-63-79(69,70)51-23-19-49(20-24-51)77-57-53-13-5-3-11-47(53)43-55(57)65-31-7-1-8-32-65)45-15-17-46(18-16-45)60(68)62-28-36-74-40-42-76-38-30-64-80(71,72)52-25-21-50(22-26-52)78-58-54-14-6-4-12-48(54)44-56(58)66-33-9-2-10-34-66/h3-6,11-26,55-58,63-64H,1-2,7-10,27-44H2,(H,61,67)(H,62,68)/t55-,56-,57-,58-/m1/s1
• InChIKey: PVHNQCOEQQWUMS-YBJJJAAASA-N
• XLogP: 6.23
• TPSA: 212.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.43
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide (CID 73295417) is 1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide is O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCCCC2)cc1)c1ccc(C(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@@H]3c4ccccc4C[C@H]3N3CCCCC3)cc2)cc1.

What is the InChIKey of 1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide?

The InChIKey is PVHNQCOEQQWUMS-YBJJJAAASA-N. The full InChI is InChI=1S/C60H76N6O12S2/c67-59(61-27-35-73-39-41-75-37-29-63-79(69,70)51-23-19-49(20-24-51)77-57-53-13-5-3-11-47(53)43-55(57)65-31-7-1-8-32-65)45-15-17-46(18-16-45)60(68)62-28-36-74-40-42-76-38-30-64-80(71,72)52-25-21-50(22-26-52)78-58-54-14-6-4-12-48(54)44-56(58)66-33-9-2-10-34-66/h3-6,11-26,55-58,63-64H,1-2,7-10,27-44H2,(H,61,67)(H,62,68)/t55-,56-,57-,58-/m1/s1.

What are the key properties of 1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide?

1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide has a molecular weight of 1137.43 g/mol, XLogP of 6.23, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[2-[2-[2-[[4-[[(1R,2R)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 73295417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).