1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone

C20H21N3O3S — CID 162676389

IUPAC1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C20H21N3O3S/c1-16(24)21-11-13-22(14-12-21)20-15-23(19-10-6-5-9-18(19)20)27(25,26)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3
InChIKeyQAFUTXRPRBZCEJ-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.55
Rot. Bonds3

About 1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone

1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone (PubChem CID 162676389) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone
PubChem CID162676389
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C20H21N3O3S/c1-16(24)21-11-13-22(14-12-21)20-15-23(19-10-6-5-9-18(19)20)27(25,26)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3
InChIKeyQAFUTXRPRBZCEJ-UHFFFAOYSA-N
XLogP2.55
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone (CID 162676389) is 1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone?
The InChIKey is QAFUTXRPRBZCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-16(24)21-11-13-22(14-12-21)20-15-23(19-10-6-5-9-18(19)20)27(25,26)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3.
What are the key properties of 1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone?
1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone has a molecular weight of 383.47 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(benzenesulfonyl)indol-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162676389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).