1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

C22H33N3O5S — CID 2477744

IUPAC1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)c1C
InChIInChI=1S/C22H33N3O5S/c1-16-15-17(2)19(4)22(18(16)3)31(28,29)25-9-7-23(8-10-25)20(26)5-6-21(27)24-11-13-30-14-12-24/h15H,5-14H2,1-4H3
InChIKeyJHPHHFZUSOYXQQ-UHFFFAOYSA-N
MW451.59 g/mol
LogP1.39
Rot. Bonds5

About 1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (PubChem CID 2477744) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
PubChem CID2477744
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Name1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)c1C
InChIInChI=1S/C22H33N3O5S/c1-16-15-17(2)19(4)22(18(16)3)31(28,29)25-9-7-23(8-10-25)20(26)5-6-21(27)24-11-13-30-14-12-24/h15H,5-14H2,1-4H3
InChIKeyJHPHHFZUSOYXQQ-UHFFFAOYSA-N
XLogP1.39
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-Dimethylpiperidin-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 17461622
Cyclobutyl-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2635741
Ethyl 4-[2-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 16504497
Azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24816848
N-(3-morpholin-4-ylpropyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 25161593
N-(2-(2,6-dimethylmorpholino)-2-oxoethyl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 3622072
1-(2-Methoxyethyl)-3-[4-(2,3,5,6-tetramethylbenzenesulfonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one
CID 87054861
1-[1-(2,3,5,6-Tetramethylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 2438847
1'-(2,3,5,6-Tetramethylbenzenesulfonyl)-[1,4'-bipiperidine]-4'-carboxamide
CID 2990236
1-[4-(2,3,5,6-Tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 9496593
(3-Methylpiperidin-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 17461884
(2-Methylpiperidin-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 17467695

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (CID 2477744) is 1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)c1C.
What is the InChIKey of 1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is JHPHHFZUSOYXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-16-15-17(2)19(4)22(18(16)3)31(28,29)25-9-7-23(8-10-25)20(26)5-6-21(27)24-11-13-30-14-12-24/h15H,5-14H2,1-4H3.
What are the key properties of 1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione has a molecular weight of 451.59 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 2477744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).