2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine

C27H30N4O2S — CID 134130472

IUPAC2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNCc4ccccc4)CC3)cccc21
InChIInChI=1S/C27H30N4O2S/c32-34(33,24-10-5-2-6-11-24)31-16-14-25-26(12-7-13-27(25)31)30-20-18-29(19-21-30)17-15-28-22-23-8-3-1-4-9-23/h1-14,16,28H,15,17-22H2
InChIKeyRMGARRVNUBPKJI-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.79
Rot. Bonds8

About 2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine

2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine (PubChem CID 134130472) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine.

Molecular Properties

Compound Name2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine
PubChem CID134130472
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNCc4ccccc4)CC3)cccc21
InChIInChI=1S/C27H30N4O2S/c32-34(33,24-10-5-2-6-11-24)31-16-14-25-26(12-7-13-27(25)31)30-20-18-29(19-21-30)17-15-28-22-23-8-3-1-4-9-23/h1-14,16,28H,15,17-22H2
InChIKeyRMGARRVNUBPKJI-UHFFFAOYSA-N
XLogP3.79
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine?
The IUPAC name of 2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine (CID 134130472) is 2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine.
What is the SMILES notation for 2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine?
The canonical SMILES for 2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine is O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNCc4ccccc4)CC3)cccc21.
What is the InChIKey of 2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine?
The InChIKey is RMGARRVNUBPKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c32-34(33,24-10-5-2-6-11-24)31-16-14-25-26(12-7-13-27(25)31)30-20-18-29(19-21-30)17-15-28-22-23-8-3-1-4-9-23/h1-14,16,28H,15,17-22H2.
What are the key properties of 2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine?
2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine has a molecular weight of 474.63 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzylethanamine is sourced from PubChem (CID 134130472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).