4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione

C24H27NO5S3 — CID 11827282

IUPAC4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CC(C3SCCCS3)C(S(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C24H27NO5S3/c1-16-4-10-19(11-5-16)33(28,29)22-20(24-31-12-3-13-32-24)14-21(26)25(23(22)27)15-17-6-8-18(30-2)9-7-17/h4-11,20,22,24H,3,12-15H2,1-2H3
InChIKeyNRWTYBZJOHARKN-UHFFFAOYSA-N
MW505.68 g/mol
LogP3.92
Rot. Bonds6

About 4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione

4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione (PubChem CID 11827282) has the molecular formula C24H27NO5S3 and a molecular weight of 505.68 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione
PubChem CID11827282
Molecular FormulaC24H27NO5S3
Molecular Weight505.68 g/mol
Exact Mass505.11
IUPAC Name4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CC(C3SCCCS3)C(S(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C24H27NO5S3/c1-16-4-10-19(11-5-16)33(28,29)22-20(24-31-12-3-13-32-24)14-21(26)25(23(22)27)15-17-6-8-18(30-2)9-7-17/h4-11,20,22,24H,3,12-15H2,1-2H3
InChIKeyNRWTYBZJOHARKN-UHFFFAOYSA-N
XLogP3.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 53.92
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

(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
(3R)-1-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2119966
4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11027773
ethane;1-methoxy-4-methylbenzene;1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 144616946
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
[(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate
CID 10367865
4-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
CID 25125116
3-[(4-methoxyphenyl)methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 16577297
[(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate
CID 176925311
3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 130201562
(3S)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylanilino)pyrrolidine-2,5-dione
CID 7928103
(3R)-3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 98176099

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione?
The IUPAC name of 4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione (CID 11827282) is 4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione?
The canonical SMILES for 4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione is COc1ccc(CN2C(=O)CC(C3SCCCS3)C(S(=O)(=O)c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione?
The InChIKey is NRWTYBZJOHARKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S3/c1-16-4-10-19(11-5-16)33(28,29)22-20(24-31-12-3-13-32-24)14-21(26)25(23(22)27)15-17-6-8-18(30-2)9-7-17/h4-11,20,22,24H,3,12-15H2,1-2H3.
What are the key properties of 4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione?
4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione has a molecular weight of 505.68 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione is sourced from PubChem (CID 11827282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).