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

C20H18ClN3O6S — CID 175455542

IUPAC5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)COc4ccccc4Cl)CC3)cc2C1=O
InChIInChI=1S/C20H18ClN3O6S/c21-15-3-1-2-4-17(15)30-12-18(25)23-7-9-24(10-8-23)31(28,29)13-5-6-16-14(11-13)19(26)20(27)22-16/h1-6,11H,7-10,12H2,(H,22,26,27)
InChIKeyHAIZVVXIUROQIK-UHFFFAOYSA-N
MW463.90 g/mol
LogP1.39
Rot. Bonds5

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

5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione (PubChem CID 175455542) has the molecular formula C20H18ClN3O6S and a molecular weight of 463.90 g/mol. Its IUPAC name is 5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
PubChem CID175455542
Molecular FormulaC20H18ClN3O6S
Molecular Weight463.90 g/mol
Exact Mass463.06
IUPAC Name5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)COc4ccccc4Cl)CC3)cc2C1=O
InChIInChI=1S/C20H18ClN3O6S/c21-15-3-1-2-4-17(15)30-12-18(25)23-7-9-24(10-8-23)31(28,29)13-5-6-16-14(11-13)19(26)20(27)22-16/h1-6,11H,7-10,12H2,(H,22,26,27)
InChIKeyHAIZVVXIUROQIK-UHFFFAOYSA-N
XLogP1.39
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 51.39
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

2-(2,3-dichlorophenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34194223
2-(2-chlorophenoxy)-1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 26419289
2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 2710685
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9240158
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-chlorophenoxy)ethanone
CID 110366193
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 39712498
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 26181380
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-1-(4-ethylpiperazin-1-yl)ethanone
CID 6493062
molecular hydrogen;5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione
CID 156842363
5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455262
2-(2-chlorophenoxy)-1-morpholin-4-ylethanone
CID 905479

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The IUPAC name of 5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione (CID 175455542) is 5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The canonical SMILES for 5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione is O=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)COc4ccccc4Cl)CC3)cc2C1=O.
What is the InChIKey of 5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The InChIKey is HAIZVVXIUROQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O6S/c21-15-3-1-2-4-17(15)30-12-18(25)23-7-9-24(10-8-23)31(28,29)13-5-6-16-14(11-13)19(26)20(27)22-16/h1-6,11H,7-10,12H2,(H,22,26,27).
What are the key properties of 5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione has a molecular weight of 463.90 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione is sourced from PubChem (CID 175455542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).