2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone

C20H24N3O3S+ — CID 9104888

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc21
InChIInChI=1S/C20H23N3O3S/c24-20(23-11-10-17-6-4-5-9-19(17)23)16-21-12-14-22(15-13-21)27(25,26)18-7-2-1-3-8-18/h1-9H,10-16H2/p+1
InChIKeyPWHKVAFWVAAWIE-UHFFFAOYSA-O
MW386.50 g/mol
LogP0.17
Rot. Bonds4

About 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone (PubChem CID 9104888) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
PubChem CID9104888
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc21
InChIInChI=1S/C20H23N3O3S/c24-20(23-11-10-17-6-4-5-9-19(17)23)16-21-12-14-22(15-13-21)27(25,26)18-7-2-1-3-8-18/h1-9H,10-16H2/p+1
InChIKeyPWHKVAFWVAAWIE-UHFFFAOYSA-O
XLogP0.17
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8744540
1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone
CID 2351757
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 8554202
2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 5221069
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(2,3-dihydroindol-1-yl)-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
CID 39010181
2-(2,3-dihydroindol-1-yl)-2-oxoethanesulfonyl chloride
CID 99980595
[4-(azepan-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 1158035
[3-(azepan-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 1202064
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719140
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 39894254

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone (CID 9104888) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone is O=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc21.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone?
The InChIKey is PWHKVAFWVAAWIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3S/c24-20(23-11-10-17-6-4-5-9-19(17)23)16-21-12-14-22(15-13-21)27(25,26)18-7-2-1-3-8-18/h1-9H,10-16H2/p+1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone has a molecular weight of 386.50 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 9104888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).