1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

C22H28N3O3S+ — CID 8744540

IUPAC1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)N3CCc4ccccc43)CC2)c1
InChIInChI=1S/C22H27N3O3S/c1-17-7-8-18(2)21(15-17)29(27,28)24-13-11-23(12-14-24)16-22(26)25-10-9-19-5-3-4-6-20(19)25/h3-8,15H,9-14,16H2,1-2H3/p+1
InChIKeyBTYUVVLTFQDATI-UHFFFAOYSA-O
MW414.55 g/mol
LogP0.78
Rot. Bonds4

About 1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (PubChem CID 8744540) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
PubChem CID8744540
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)N3CCc4ccccc43)CC2)c1
InChIInChI=1S/C22H27N3O3S/c1-17-7-8-18(2)21(15-17)29(27,28)24-13-11-23(12-14-24)16-22(26)25-10-9-19-5-3-4-6-20(19)25/h3-8,15H,9-14,16H2,1-2H3/p+1
InChIKeyBTYUVVLTFQDATI-UHFFFAOYSA-O
XLogP0.78
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 9104888
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8730784
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone
CID 2351757
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8744416
(2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
CID 8694220
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8744425
1-(2,3-dihydroindol-1-yl)-3-(2,4-dimethylanilino)propan-1-one
CID 109034719
methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate
CID 8694150
N-(4-chlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8744593
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8896786

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (CID 8744540) is 1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)N3CCc4ccccc43)CC2)c1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The InChIKey is BTYUVVLTFQDATI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-17-7-8-18(2)21(15-17)29(27,28)24-13-11-23(12-14-24)16-22(26)25-10-9-19-5-3-4-6-20(19)25/h3-8,15H,9-14,16H2,1-2H3/p+1.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone has a molecular weight of 414.55 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8744540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).