N-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine

C37H43N5O2S — CID 134131252

IUPACN-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIInChI=1S/C37H43N5O2S/c43-45(44,29-13-4-3-5-14-29)42-24-21-32-35(19-12-20-36(32)42)41-27-25-40(26-28-41)23-11-2-1-10-22-38-37-30-15-6-8-17-33(30)39-34-18-9-7-16-31(34)37/h3-6,8,12-15,17,19-21,24H,1-2,7,9-11,16,18,22-23,25-28H2,(H,38,39)
InChIKeyINTOYXAUMDZZCK-UHFFFAOYSA-N
MW621.85 g/mol
LogP7.10
Rot. Bonds11

About N-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine

N-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 134131252) has the molecular formula C37H43N5O2S and a molecular weight of 621.85 g/mol. Its IUPAC name is N-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID134131252
Molecular FormulaC37H43N5O2S
Molecular Weight621.85 g/mol
Exact Mass621.31
IUPAC NameN-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIInChI=1S/C37H43N5O2S/c43-45(44,29-13-4-3-5-14-29)42-24-21-32-35(19-12-20-36(32)42)41-27-25-40(26-28-41)23-11-2-1-10-22-38-37-30-15-6-8-17-33(30)39-34-18-9-7-16-31(34)37/h3-6,8,12-15,17,19-21,24H,1-2,7,9-11,16,18,22-23,25-28H2,(H,38,39)
InChIKeyINTOYXAUMDZZCK-UHFFFAOYSA-N
XLogP7.10
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.85
LogP ≤ 57.10
H-Bond Donors ≤ 51
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-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 134131252) is N-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine is O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21.
What is the InChIKey of N-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is INTOYXAUMDZZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O2S/c43-45(44,29-13-4-3-5-14-29)42-24-21-32-35(19-12-20-36(32)42)41-27-25-40(26-28-41)23-11-2-1-10-22-38-37-30-15-6-8-17-33(30)39-34-18-9-7-16-31(34)37/h3-6,8,12-15,17,19-21,24H,1-2,7,9-11,16,18,22-23,25-28H2,(H,38,39).
What are the key properties of N-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine?
N-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 621.85 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 134131252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).