N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine

C33H36N4O3S — CID 164629021

IUPACN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIInChI=1S/C33H36N4O3S/c38-41(39,25-11-2-1-3-12-25)37-23-19-28-31(37)17-10-18-32(28)40-24-22-34-20-8-9-21-35-33-26-13-4-6-15-29(26)36-30-16-7-5-14-27(30)33/h1-4,6,10-13,15,17-19,23,34H,5,7-9,14,16,20-22,24H2,(H,35,36)
InChIKeyRGVNNAMFFGOWSE-UHFFFAOYSA-N
MW568.74 g/mol
LogP6.17
Rot. Bonds12

About N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine

N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine (PubChem CID 164629021) has the molecular formula C33H36N4O3S and a molecular weight of 568.74 g/mol. Its IUPAC name is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine
PubChem CID164629021
Molecular FormulaC33H36N4O3S
Molecular Weight568.74 g/mol
Exact Mass568.25
IUPAC NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIInChI=1S/C33H36N4O3S/c38-41(39,25-11-2-1-3-12-25)37-23-19-28-31(37)17-10-18-32(28)40-24-22-34-20-8-9-21-35-33-26-13-4-6-15-29(26)36-30-16-7-5-14-27(30)33/h1-4,6,10-13,15,17-19,23,34H,5,7-9,14,16,20-22,24H2,(H,35,36)
InChIKeyRGVNNAMFFGOWSE-UHFFFAOYSA-N
XLogP6.17
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine?
The IUPAC name of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine (CID 164629021) is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine.
What is the SMILES notation for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine?
The canonical SMILES for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21.
What is the InChIKey of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine?
The InChIKey is RGVNNAMFFGOWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3S/c38-41(39,25-11-2-1-3-12-25)37-23-19-28-31(37)17-10-18-32(28)40-24-22-34-20-8-9-21-35-33-26-13-4-6-15-29(26)36-30-16-7-5-14-27(30)33/h1-4,6,10-13,15,17-19,23,34H,5,7-9,14,16,20-22,24H2,(H,35,36).
What are the key properties of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine?
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine has a molecular weight of 568.74 g/mol, XLogP of 6.17, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine is sourced from PubChem (CID 164629021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).