5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid

C14H14F3N3O6S — CID 175455244

IUPAC5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1Nc2ccc(S(=O)(=O)N3CCNCC3)cc2C1=O
InChIInChI=1S/C12H13N3O4S.C2HF3O2/c16-11-9-7-8(1-2-10(9)14-12(11)17)20(18,19)15-5-3-13-4-6-15;3-2(4,5)1(6)7/h1-2,7,13H,3-6H2,(H,14,16,17);(H,6,7)
InChIKeyXDUOZCZYLNMWKT-UHFFFAOYSA-N
MW409.34 g/mol
LogP0.05
Rot. Bonds2

About 5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid

5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 175455244) has the molecular formula C14H14F3N3O6S and a molecular weight of 409.34 g/mol. Its IUPAC name is 5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid
PubChem CID175455244
Molecular FormulaC14H14F3N3O6S
Molecular Weight409.34 g/mol
Exact Mass409.06
IUPAC Name5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1Nc2ccc(S(=O)(=O)N3CCNCC3)cc2C1=O
InChIInChI=1S/C12H13N3O4S.C2HF3O2/c16-11-9-7-8(1-2-10(9)14-12(11)17)20(18,19)15-5-3-13-4-6-15;3-2(4,5)1(6)7/h1-2,7,13H,3-6H2,(H,14,16,17);(H,6,7)
InChIKeyXDUOZCZYLNMWKT-UHFFFAOYSA-N
XLogP0.05
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

molecular hydrogen;5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione
CID 156842363
2,3-dioxo-1H-indole-5-sulfonic acid;hydrochloride
CID 87793086
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455247
5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455542
3-cyclopentylidene-5-piperidin-1-ylsulfonyl-1H-indol-2-one
CID 50760016
1-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 2452153
2,2,2-trifluoro-N-(4-piperazin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 122528792
5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455262
7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 18422443
5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455268
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195

Frequently Asked Questions

What is the IUPAC name of 5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid (CID 175455244) is 5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1Nc2ccc(S(=O)(=O)N3CCNCC3)cc2C1=O.
What is the InChIKey of 5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid?
The InChIKey is XDUOZCZYLNMWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S.C2HF3O2/c16-11-9-7-8(1-2-10(9)14-12(11)17)20(18,19)15-5-3-13-4-6-15;3-2(4,5)1(6)7/h1-2,7,13H,3-6H2,(H,14,16,17);(H,6,7).
What are the key properties of 5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid?
5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 409.34 g/mol, XLogP of 0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175455244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).