5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one

C22H27N3O3S — CID 20921795

IUPAC5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)CC2)c1C
InChIInChI=1S/C22H27N3O3S/c1-15-6-5-7-20(16(15)2)24-10-12-25(13-11-24)29(27,28)17-8-9-19-18(14-17)22(3,4)21(26)23-19/h5-9,14H,10-13H2,1-4H3,(H,23,26)
InChIKeySXOJKIVTWFHFFY-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.04
Rot. Bonds3

About 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one (PubChem CID 20921795) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one
PubChem CID20921795
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)CC2)c1C
InChIInChI=1S/C22H27N3O3S/c1-15-6-5-7-20(16(15)2)24-10-12-25(13-11-24)29(27,28)17-8-9-19-18(14-17)22(3,4)21(26)23-19/h5-9,14H,10-13H2,1-4H3,(H,23,26)
InChIKeySXOJKIVTWFHFFY-UHFFFAOYSA-N
XLogP3.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyridin-2-one
CID 110865706
1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
CID 3590123
1-(4-bromophenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 1344730
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3,3-dimethyl-1H-indol-2-one
CID 56730285
5-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-3,3-dimethyl-1H-indol-2-one
CID 126795705
1-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)sulfonyl]piperidine-4-carboxamide
CID 110675383
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2114453
1-(4-butan-2-ylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 19682911
1-(2,3-dimethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 1260959
N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1168468

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one (CID 20921795) is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one is Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)CC2)c1C.
What is the InChIKey of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one?
The InChIKey is SXOJKIVTWFHFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-6-5-7-20(16(15)2)24-10-12-25(13-11-24)29(27,28)17-8-9-19-18(14-17)22(3,4)21(26)23-19/h5-9,14H,10-13H2,1-4H3,(H,23,26).
What are the key properties of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one?
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one has a molecular weight of 413.54 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 20921795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).