5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione

C19H17ClFN3O4S — CID 56587283

IUPAC5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(S(=O)(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)ccc21
InChIInChI=1S/C19H17ClFN3O4S/c20-16-2-1-3-17(21)15(16)11-23-6-8-24(9-7-23)29(27,28)12-4-5-13-14(10-12)19(26)22-18(13)25/h1-5,10H,6-9,11H2,(H,22,25,26)
InChIKeyXQQKNTCCPFLAKM-UHFFFAOYSA-N
MW437.88 g/mol
LogP1.87
Rot. Bonds4

About 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione

5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione (PubChem CID 56587283) has the molecular formula C19H17ClFN3O4S and a molecular weight of 437.88 g/mol. Its IUPAC name is 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
PubChem CID56587283
Molecular FormulaC19H17ClFN3O4S
Molecular Weight437.88 g/mol
Exact Mass437.06
IUPAC Name5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(S(=O)(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)ccc21
InChIInChI=1S/C19H17ClFN3O4S/c20-16-2-1-3-17(21)15(16)11-23-6-8-24(9-7-23)29(27,28)12-4-5-13-14(10-12)19(26)22-18(13)25/h1-5,10H,6-9,11H2,(H,22,25,26)
InChIKeyXQQKNTCCPFLAKM-UHFFFAOYSA-N
XLogP1.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 51178795
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine
CID 55565525
1-[5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 55435701
1-[(2,6-dichlorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1282318
1-(benzenesulfonyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 8743546
1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
CID 19614577
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
CID 56561984
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 8748784
dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55361758
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 60622977

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione?
The IUPAC name of 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione (CID 56587283) is 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione?
The canonical SMILES for 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione is O=C1NC(=O)c2cc(S(=O)(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)ccc21.
What is the InChIKey of 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione?
The InChIKey is XQQKNTCCPFLAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O4S/c20-16-2-1-3-17(21)15(16)11-23-6-8-24(9-7-23)29(27,28)12-4-5-13-14(10-12)19(26)22-18(13)25/h1-5,10H,6-9,11H2,(H,22,25,26).
What are the key properties of 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione?
5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione has a molecular weight of 437.88 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione is sourced from PubChem (CID 56587283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).