5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione

C21H23N3O5S — CID 175455262

IUPAC5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESCc1ccc(OCCN2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)C(=O)N4)CC2)cc1
InChIInChI=1S/C21H23N3O5S/c1-15-2-4-16(5-3-15)29-13-12-23-8-10-24(11-9-23)30(27,28)17-6-7-19-18(14-17)20(25)21(26)22-19/h2-7,14H,8-13H2,1H3,(H,22,25,26)
InChIKeyXOLKIYPNYVZNSU-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.52
Rot. Bonds6

About 5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione

5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione (PubChem CID 175455262) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
PubChem CID175455262
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESCc1ccc(OCCN2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)C(=O)N4)CC2)cc1
InChIInChI=1S/C21H23N3O5S/c1-15-2-4-16(5-3-15)29-13-12-23-8-10-24(11-9-23)30(27,28)17-6-7-19-18(14-17)20(25)21(26)22-19/h2-7,14H,8-13H2,1H3,(H,22,25,26)
InChIKeyXOLKIYPNYVZNSU-UHFFFAOYSA-N
XLogP1.52
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455268
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 110409854
1-[2-(4-methylphenoxy)ethyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 110638181
1-(2,5-dimethoxyphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 8804090
molecular hydrogen;5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione
CID 156842363
1-[2-(2,4-dichlorophenoxy)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 17358154
7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927771
1-(3,4-difluorophenyl)sulfonyl-4-[3-(4-fluorophenoxy)propyl]piperazine
CID 27634956
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455542
1-(4-fluorophenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium
CID 8746986
1-(3-chlorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 8757842

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The IUPAC name of 5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione (CID 175455262) is 5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The canonical SMILES for 5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione is Cc1ccc(OCCN2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)C(=O)N4)CC2)cc1.
What is the InChIKey of 5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The InChIKey is XOLKIYPNYVZNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-15-2-4-16(5-3-15)29-13-12-23-8-10-24(11-9-23)30(27,28)17-6-7-19-18(14-17)20(25)21(26)22-19/h2-7,14H,8-13H2,1H3,(H,22,25,26).
What are the key properties of 5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione has a molecular weight of 429.50 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione is sourced from PubChem (CID 175455262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).