1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione

C18H21N5O4S — CID 146024603

IUPAC1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCC(Cn3cncn3)CC2)cc1
InChIInChI=1S/C18H21N5O4S/c24-17-5-6-18(25)23(17)15-1-3-16(4-2-15)28(26,27)22-9-7-14(8-10-22)11-21-13-19-12-20-21/h1-4,12-14H,5-11H2
InChIKeyZYNRRPSCCNIMHJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.03
Rot. Bonds5

About 1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione

1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione (PubChem CID 146024603) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
PubChem CID146024603
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCC(Cn3cncn3)CC2)cc1
InChIInChI=1S/C18H21N5O4S/c24-17-5-6-18(25)23(17)15-1-3-16(4-2-15)28(26,27)22-9-7-14(8-10-22)11-21-13-19-12-20-21/h1-4,12-14H,5-11H2
InChIKeyZYNRRPSCCNIMHJ-UHFFFAOYSA-N
XLogP1.03
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022822
1-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonyl-N-methylpiperidine-4-carboxamide
CID 110350788
(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 97340777
1-[4-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 138988529
1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 42347051
(3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 97340763
1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 146022754
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867
4-(pyrazol-1-ylmethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 71781207
1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 75517834
1-(4-chlorophenyl)sulfonyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidine-4-carboxamide
CID 60518157
4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 52813373

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione (CID 146024603) is 1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCC(Cn3cncn3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The InChIKey is ZYNRRPSCCNIMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c24-17-5-6-18(25)23(17)15-1-3-16(4-2-15)28(26,27)22-9-7-14(8-10-22)11-21-13-19-12-20-21/h1-4,12-14H,5-11H2.
What are the key properties of 1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione has a molecular weight of 403.46 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 146024603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).