1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid)

C38H43N3O14S — CID 86736100

About 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid)

1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid) (PubChem CID 86736100) has the molecular formula C38H43N3O14S and a molecular weight of 797.84 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid).

Molecular Properties

• Compound Name: 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid)
• PubChem CID: 86736100
• Molecular Formula: C38H43N3O14S
• Molecular Weight: 797.84 g/mol
• Exact Mass: 797.25
• IUPAC Name: 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid)
• SMILES: O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=S(=O)(c1ccccc1)C(CCCN1CCN(Cc2ccncc2)CC1)c1ccccc1
• InChI: InChI=1S/C26H31N3O2S.3C4H4O4/c30-32(31,25-10-5-2-6-11-25)26(24-8-3-1-4-9-24)12-7-17-28-18-20-29(21-19-28)22-23-13-15-27-16-14-23;3*5-3(6)1-2-4(7)8/h1-6,8-11,13-16,26H,7,12,17-22H2;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1-
• InChIKey: JMYMECYIDYWWJB-UKFGXMPHSA-N
• XLogP: 3.33
• TPSA: 277.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.84
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid)?

The IUPAC name of 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid) (CID 86736100) is 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid).

What is the SMILES notation for 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid)?

The canonical SMILES for 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid) is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=S(=O)(c1ccccc1)C(CCCN1CCN(Cc2ccncc2)CC1)c1ccccc1.

What is the InChIKey of 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid)?

The InChIKey is JMYMECYIDYWWJB-UKFGXMPHSA-N. The full InChI is InChI=1S/C26H31N3O2S.3C4H4O4/c30-32(31,25-10-5-2-6-11-25)26(24-8-3-1-4-9-24)12-7-17-28-18-20-29(21-19-28)22-23-13-15-27-16-14-23;3*5-3(6)1-2-4(7)8/h1-6,8-11,13-16,26H,7,12,17-22H2;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1-.

What are the key properties of 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid)?

1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid) has a molecular weight of 797.84 g/mol, XLogP of 3.33, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-(pyridin-4-ylmethyl)piperazine;tris((Z)-but-2-enedioic acid) is sourced from PubChem (CID 86736100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).