3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione

C20H28N3O5S+ — CID 4229549

IUPAC3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione
SMILESCC1CC[NH+](C2CC(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)CC1
InChIInChI=1S/C20H27N3O5S/c1-15-6-8-21(9-7-15)18-14-19(24)23(20(18)25)16-2-4-17(5-3-16)29(26,27)22-10-12-28-13-11-22/h2-5,15,18H,6-14H2,1H3/p+1
InChIKeyLITMOHOBEYXEOL-UHFFFAOYSA-O
MW422.53 g/mol
LogP-0.35
Rot. Bonds4

About 3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione

3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione (PubChem CID 4229549) has the molecular formula C20H28N3O5S+ and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione
PubChem CID4229549
Molecular FormulaC20H28N3O5S+
Molecular Weight422.53 g/mol
Exact Mass422.17
IUPAC Name3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione
SMILESCC1CC[NH+](C2CC(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)CC1
InChIInChI=1S/C20H27N3O5S/c1-15-6-8-21(9-7-15)18-14-19(24)23(20(18)25)16-2-4-17(5-3-16)29(26,27)22-10-12-28-13-11-22/h2-5,15,18H,6-14H2,1H3/p+1
InChIKeyLITMOHOBEYXEOL-UHFFFAOYSA-O
XLogP-0.35
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 5-0.35
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

(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
CID 5054251
(3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 2091778
(3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2125385
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
(3R)-1-(3,5-dichlorophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920958
(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione
CID 2492375
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6991523
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7326000
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione
CID 98124634
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2116340

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione (CID 4229549) is 3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione is CC1CC[NH+](C2CC(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione?
The InChIKey is LITMOHOBEYXEOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O5S/c1-15-6-8-21(9-7-15)18-14-19(24)23(20(18)25)16-2-4-17(5-3-16)29(26,27)22-10-12-28-13-11-22/h2-5,15,18H,6-14H2,1H3/p+1.
What are the key properties of 3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione?
3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione has a molecular weight of 422.53 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4229549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).