6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone

C64H100N8O16S2 — CID 22628896

About 6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone

6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone (PubChem CID 22628896) has the molecular formula C64H100N8O16S2 and a molecular weight of 1301.68 g/mol. Its IUPAC name is 6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone.

Molecular Properties

• Compound Name: 6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone
• PubChem CID: 22628896
• Molecular Formula: C64H100N8O16S2
• Molecular Weight: 1301.68 g/mol
• Exact Mass: 1300.67
• IUPAC Name: 6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone
• SMILES: CC(=O)N1CCN(S(=O)(=O)c2ccc(CC3OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc4ccc(S(=O)(=O)N5CCN(C(C)=O)CC5)cc4)OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C3=O)cc2)CC1
• InChI: InChI=1S/C64H100N8O16S2/c1-41(2)33-53-61(77)87-57(37-49-17-21-51(22-18-49)89(81,82)71-29-25-69(26-30-71)47(11)73)59(75)67(15)56(36-44(7)8)64(80)86-46(10)40-66(14)54(34-42(3)4)62(78)88-58(60(76)68(16)55(35-43(5)6)63(79)85-45(9)39-65(53)13)38-50-19-23-52(24-20-50)90(83,84)72-31-27-70(28-32-72)48(12)74/h17-24,41-46,53-58H,25-40H2,1-16H3
• InChIKey: OIJNCNBOZXNQBB-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 267.68 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1301.68
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone?

The IUPAC name of 6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone (CID 22628896) is 6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone.

What is the SMILES notation for 6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone?

The canonical SMILES for 6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone is CC(=O)N1CCN(S(=O)(=O)c2ccc(CC3OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc4ccc(S(=O)(=O)N5CCN(C(C)=O)CC5)cc4)OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C3=O)cc2)CC1.

What is the InChIKey of 6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone?

The InChIKey is OIJNCNBOZXNQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H100N8O16S2/c1-41(2)33-53-61(77)87-57(37-49-17-21-51(22-18-49)89(81,82)71-29-25-69(26-30-71)47(11)73)59(75)67(15)56(36-44(7)8)64(80)86-46(10)40-66(14)54(34-42(3)4)62(78)88-58(60(76)68(16)55(35-43(5)6)63(79)85-45(9)39-65(53)13)38-50-19-23-52(24-20-50)90(83,84)72-31-27-70(28-32-72)48(12)74/h17-24,41-46,53-58H,25-40H2,1-16H3.

What are the key properties of 6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone?

6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone has a molecular weight of 1301.68 g/mol, XLogP of 4.32, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone is sourced from PubChem (CID 22628896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).