5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole

C22H27N3O2S — CID 25025118

IUPAC5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCC(C)c1ccc(S(=O)(=O)n2ccc3cc(CN4CCNCC4)ccc32)cc1
InChIInChI=1S/C22H27N3O2S/c1-17(2)19-4-6-21(7-5-19)28(26,27)25-12-9-20-15-18(3-8-22(20)25)16-24-13-10-23-11-14-24/h3-9,12,15,17,23H,10-11,13-14,16H2,1-2H3
InChIKeyZCLMNAOXIFZSNT-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.41
Rot. Bonds5

About 5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole

5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole (PubChem CID 25025118) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole
PubChem CID25025118
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCC(C)c1ccc(S(=O)(=O)n2ccc3cc(CN4CCNCC4)ccc32)cc1
InChIInChI=1S/C22H27N3O2S/c1-17(2)19-4-6-21(7-5-19)28(26,27)25-12-9-20-15-18(3-8-22(20)25)16-24-13-10-23-11-14-24/h3-9,12,15,17,23H,10-11,13-14,16H2,1-2H3
InChIKeyZCLMNAOXIFZSNT-UHFFFAOYSA-N
XLogP3.41
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole?
The IUPAC name of 5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole (CID 25025118) is 5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole.
What is the SMILES notation for 5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole?
The canonical SMILES for 5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole is CC(C)c1ccc(S(=O)(=O)n2ccc3cc(CN4CCNCC4)ccc32)cc1.
What is the InChIKey of 5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole?
The InChIKey is ZCLMNAOXIFZSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-17(2)19-4-6-21(7-5-19)28(26,27)25-12-9-20-15-18(3-8-22(20)25)16-24-13-10-23-11-14-24/h3-9,12,15,17,23H,10-11,13-14,16H2,1-2H3.
What are the key properties of 5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole?
5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole has a molecular weight of 397.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole is sourced from PubChem (CID 25025118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).