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

C23H28N2O4S — CID 27509054

IUPAC1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C23H28N2O4S/c1-17-5-8-20(9-6-17)30(28,29)25-14-12-24(13-15-25)23(27)11-10-22(26)21-16-18(2)4-7-19(21)3/h4-9,16H,10-15H2,1-3H3
InChIKeyJSDMTZOXSGMXGG-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.11
Rot. Bonds6

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

1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (PubChem CID 27509054) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
PubChem CID27509054
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C23H28N2O4S/c1-17-5-8-20(9-6-17)30(28,29)25-14-12-24(13-15-25)23(27)11-10-22(26)21-16-18(2)4-7-19(21)3/h4-9,16H,10-15H2,1-3H3
InChIKeyJSDMTZOXSGMXGG-UHFFFAOYSA-N
XLogP3.11
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
CID 27562628
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride
CID 119383883
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 26869391
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide
CID 78803734
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (CID 27509054) is 1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is JSDMTZOXSGMXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17-5-8-20(9-6-17)30(28,29)25-14-12-24(13-15-25)23(27)11-10-22(26)21-16-18(2)4-7-19(21)3/h4-9,16H,10-15H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione has a molecular weight of 428.55 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 27509054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).