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

C23H30N3O3S+ — CID 8730784

IUPAC2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N3c4ccccc4C[C@H]3C)CC2)c(C)c1
InChIInChI=1S/C23H29N3O3S/c1-17-8-9-22(18(2)14-17)30(28,29)25-12-10-24(11-13-25)16-23(27)26-19(3)15-20-6-4-5-7-21(20)26/h4-9,14,19H,10-13,15-16H2,1-3H3/p+1/t19-/m1/s1
InChIKeyPZLNHTJDHVJWSI-LJQANCHMSA-O
MW428.58 g/mol
LogP1.17
Rot. Bonds4

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

2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 8730784) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID8730784
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Name2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N3c4ccccc4C[C@H]3C)CC2)c(C)c1
InChIInChI=1S/C23H29N3O3S/c1-17-8-9-22(18(2)14-17)30(28,29)25-12-10-24(11-13-25)16-23(27)26-19(3)15-20-6-4-5-7-21(20)26/h4-9,14,19H,10-13,15-16H2,1-3H3/p+1/t19-/m1/s1
InChIKeyPZLNHTJDHVJWSI-LJQANCHMSA-O
XLogP1.17
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.17
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-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8896786
2-(2,4-dimethylanilino)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9081007
2,5-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]benzenesulfonamide
CID 113001141
1-(2,4-dimethylphenyl)sulfonyl-4-(2-methylphenyl)piperazine
CID 6465958
2-(2,5-dimethylanilino)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9079616
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 100800165
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-pyrrolidin-1-ylsulfonylanilino)ethanone
CID 4884596
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3983361
N-(3-chloro-4-methylphenyl)-2-methoxy-5-methyl-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 100797059
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylanilino)ethanone
CID 25390599

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 8730784) is 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N3c4ccccc4C[C@H]3C)CC2)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is PZLNHTJDHVJWSI-LJQANCHMSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-17-8-9-22(18(2)14-17)30(28,29)25-12-10-24(11-13-25)16-23(27)26-19(3)15-20-6-4-5-7-21(20)26/h4-9,14,19H,10-13,15-16H2,1-3H3/p+1/t19-/m1/s1.
What are the key properties of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 428.58 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 8730784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).