1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

C24H30N2O4S — CID 27514748

IUPAC1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc(C)c(C)c3)CC2)c1
InChIInChI=1S/C24H30N2O4S/c1-17-5-6-19(3)23(15-17)31(29,30)26-13-11-25(12-14-26)24(28)10-9-22(27)21-8-7-18(2)20(4)16-21/h5-8,15-16H,9-14H2,1-4H3
InChIKeyLDJZSIIWCKLOFN-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.42
Rot. Bonds6

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

1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (PubChem CID 27514748) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
PubChem CID27514748
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc(C)c(C)c3)CC2)c1
InChIInChI=1S/C24H30N2O4S/c1-17-5-6-19(3)23(15-17)31(29,30)26-13-11-25(12-14-26)24(28)10-9-22(27)21-8-7-18(2)20(4)16-21/h5-8,15-16H,9-14H2,1-4H3
InChIKeyLDJZSIIWCKLOFN-UHFFFAOYSA-N
XLogP3.42
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 55589151
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]furan-3-carboxamide
CID 38699898
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (CID 27514748) is 1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc(C)c(C)c3)CC2)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is LDJZSIIWCKLOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-17-5-6-19(3)23(15-17)31(29,30)26-13-11-25(12-14-26)24(28)10-9-22(27)21-8-7-18(2)20(4)16-21/h5-8,15-16H,9-14H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione has a molecular weight of 442.58 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 27514748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).