3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

C23H34N2O4S2 — CID 121157226

IUPAC3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCC(N3C(=O)CSC3=O)CC2)c(C(C)C)c1
InChIInChI=1S/C23H34N2O4S2/c1-14(2)17-11-19(15(3)4)22(20(12-17)16(5)6)31(28,29)24-9-7-18(8-10-24)25-21(26)13-30-23(25)27/h11-12,14-16,18H,7-10,13H2,1-6H3
InChIKeyQNHHJLCYOFDORJ-UHFFFAOYSA-N
MW466.67 g/mol
LogP4.91
Rot. Bonds6

About 3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 121157226) has the molecular formula C23H34N2O4S2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID121157226
Molecular FormulaC23H34N2O4S2
Molecular Weight466.67 g/mol
Exact Mass466.20
IUPAC Name3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCC(N3C(=O)CSC3=O)CC2)c(C(C)C)c1
InChIInChI=1S/C23H34N2O4S2/c1-14(2)17-11-19(15(3)4)22(20(12-17)16(5)6)31(28,29)24-9-7-18(8-10-24)25-21(26)13-30-23(25)27/h11-12,14-16,18H,7-10,13H2,1-6H3
InChIKeyQNHHJLCYOFDORJ-UHFFFAOYSA-N
XLogP4.91
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine
CID 90586582
3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157155
3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157176
3-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazolidine-2,4-dione
CID 121157204
3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 99991927
2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 25248884
3-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155348
6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
CID 121155791
3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155376
3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene
CID 11007699
3-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 99991867
3-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157239

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 121157226) is 3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCC(N3C(=O)CSC3=O)CC2)c(C(C)C)c1.
What is the InChIKey of 3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QNHHJLCYOFDORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4S2/c1-14(2)17-11-19(15(3)4)22(20(12-17)16(5)6)31(28,29)24-9-7-18(8-10-24)25-21(26)13-30-23(25)27/h11-12,14-16,18H,7-10,13H2,1-6H3.
What are the key properties of 3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 466.67 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121157226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).