1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole

C19H21N3O2S — CID 66852770

IUPAC1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole
SMILESO=S(=O)(c1ccccc1)n1cc(CN2CCNCC2)c2ccccc21
InChIInChI=1S/C19H21N3O2S/c23-25(24,17-6-2-1-3-7-17)22-15-16(14-21-12-10-20-11-13-21)18-8-4-5-9-19(18)22/h1-9,15,20H,10-14H2
InChIKeyXHSVVNGVIDEDRT-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.28
Rot. Bonds4

About 1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole

1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole (PubChem CID 66852770) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole
PubChem CID66852770
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole
SMILESO=S(=O)(c1ccccc1)n1cc(CN2CCNCC2)c2ccccc21
InChIInChI=1S/C19H21N3O2S/c23-25(24,17-6-2-1-3-7-17)22-15-16(14-21-12-10-20-11-13-21)18-8-4-5-9-19(18)22/h1-9,15,20H,10-14H2
InChIKeyXHSVVNGVIDEDRT-UHFFFAOYSA-N
XLogP2.28
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole?
The IUPAC name of 1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole (CID 66852770) is 1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole is O=S(=O)(c1ccccc1)n1cc(CN2CCNCC2)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole?
The InChIKey is XHSVVNGVIDEDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c23-25(24,17-6-2-1-3-7-17)22-15-16(14-21-12-10-20-11-13-21)18-8-4-5-9-19(18)22/h1-9,15,20H,10-14H2.
What are the key properties of 1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole?
1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole has a molecular weight of 355.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole is sourced from PubChem (CID 66852770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).