2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C26H23ClFN3O3S — CID 16935745

IUPAC2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H23ClFN3O3S/c27-19-9-11-20(12-10-19)35(33,34)25-17-31(23-7-3-1-5-21(23)25)18-26(32)30-15-13-29(14-16-30)24-8-4-2-6-22(24)28/h1-12,17H,13-16,18H2
InChIKeyPNAYRTOUXFEFAM-UHFFFAOYSA-N
MW512.01 g/mol
LogP4.62
Rot. Bonds5

About 2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 16935745) has the molecular formula C26H23ClFN3O3S and a molecular weight of 512.01 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID16935745
Molecular FormulaC26H23ClFN3O3S
Molecular Weight512.01 g/mol
Exact Mass511.11
IUPAC Name2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H23ClFN3O3S/c27-19-9-11-20(12-10-19)35(33,34)25-17-31(23-7-3-1-5-21(23)25)18-26(32)30-15-13-29(14-16-30)24-8-4-2-6-22(24)28/h1-12,17H,13-16,18H2
InChIKeyPNAYRTOUXFEFAM-UHFFFAOYSA-N
XLogP4.62
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)sulfonylindol-1-yl]ethanone
CID 16935942
1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone
CID 16935724
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 30559725
2-[3-(benzenesulfonyl)indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 16935321
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]ethane-1,2-dione
CID 18562384
2-[3-(4-fluorophenyl)sulfonylindol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 16935925
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one
CID 46247927
2-[3-(benzenesulfonyl)indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 16935305
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 43958461
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-piperidin-1-ylethanone
CID 20902782
2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-N-morpholin-4-ylacetamide
CID 16935813
N-tert-butyl-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]acetamide
CID 16935764

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 16935745) is 2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is O=C(Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is PNAYRTOUXFEFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O3S/c27-19-9-11-20(12-10-19)35(33,34)25-17-31(23-7-3-1-5-21(23)25)18-26(32)30-15-13-29(14-16-30)24-8-4-2-6-22(24)28/h1-12,17H,13-16,18H2.
What are the key properties of 2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 512.01 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 16935745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).