23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione

C38H60N6O6S2 — CID 11039990

IUPAC23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione
SMILESCc1ccc(S(=O)(=O)N2CCN3CCN(S(=O)(=O)c4ccc(C)cc4)CCN(CC2)CC(=O)NCCCCCCCCCCCCNC(=O)C3)cc1
InChIInChI=1S/C38H60N6O6S2/c1-33-13-17-35(18-14-33)51(47,48)43-27-23-41-25-29-44(52(49,50)36-19-15-34(2)16-20-36)30-26-42(24-28-43)32-38(46)40-22-12-10-8-6-4-3-5-7-9-11-21-39-37(45)31-41/h13-20H,3-12,21-32H2,1-2H3,(H,39,45)(H,40,46)
InChIKeyFNJNUPGURUOYHV-UHFFFAOYSA-N
MW761.07 g/mol
LogP3.75
Rot. Bonds4

About 23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione

23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione (PubChem CID 11039990) has the molecular formula C38H60N6O6S2 and a molecular weight of 761.07 g/mol. Its IUPAC name is 23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione.

Molecular Properties

Compound Name23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione
PubChem CID11039990
Molecular FormulaC38H60N6O6S2
Molecular Weight761.07 g/mol
Exact Mass760.40
IUPAC Name23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione
SMILESCc1ccc(S(=O)(=O)N2CCN3CCN(S(=O)(=O)c4ccc(C)cc4)CCN(CC2)CC(=O)NCCCCCCCCCCCCNC(=O)C3)cc1
InChIInChI=1S/C38H60N6O6S2/c1-33-13-17-35(18-14-33)51(47,48)43-27-23-41-25-29-44(52(49,50)36-19-15-34(2)16-20-36)30-26-42(24-28-43)32-38(46)40-22-12-10-8-6-4-3-5-7-9-11-21-39-37(45)31-41/h13-20H,3-12,21-32H2,1-2H3,(H,39,45)(H,40,46)
InChIKeyFNJNUPGURUOYHV-UHFFFAOYSA-N
XLogP3.75
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.07
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione?
The IUPAC name of 23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione (CID 11039990) is 23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione.
What is the SMILES notation for 23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione?
The canonical SMILES for 23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione is Cc1ccc(S(=O)(=O)N2CCN3CCN(S(=O)(=O)c4ccc(C)cc4)CCN(CC2)CC(=O)NCCCCCCCCCCCCNC(=O)C3)cc1.
What is the InChIKey of 23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione?
The InChIKey is FNJNUPGURUOYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N6O6S2/c1-33-13-17-35(18-14-33)51(47,48)43-27-23-41-25-29-44(52(49,50)36-19-15-34(2)16-20-36)30-26-42(24-28-43)32-38(46)40-22-12-10-8-6-4-3-5-7-9-11-21-39-37(45)31-41/h13-20H,3-12,21-32H2,1-2H3,(H,39,45)(H,40,46).
What are the key properties of 23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione?
23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione has a molecular weight of 761.07 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione is sourced from PubChem (CID 11039990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).