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

C22H28N2O4S2 — CID 24634799

IUPAC1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)c1
InChIInChI=1S/C22H28N2O4S2/c1-15-5-6-16(2)21(13-15)30(27,28)24-11-9-23(10-12-24)22(26)8-7-20(25)19-14-17(3)29-18(19)4/h5-6,13-14H,7-12H2,1-4H3
InChIKeyRRRGIVCXPMIEPJ-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.48
Rot. Bonds6

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

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione (PubChem CID 24634799) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
PubChem CID24634799
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)c1
InChIInChI=1S/C22H28N2O4S2/c1-15-5-6-16(2)21(13-15)30(27,28)24-11-9-23(10-12-24)22(26)8-7-20(25)19-14-17(3)29-18(19)4/h5-6,13-14H,7-12H2,1-4H3
InChIKeyRRRGIVCXPMIEPJ-UHFFFAOYSA-N
XLogP3.48
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 16305983
[4-(Phenylsulfonyl)piperazin-1-yl](4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2225531
N,N-dimethyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
CID 2161272
{4-[(4-Methylphenyl)sulfonyl]piperazin-1-yl}(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2648555
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 9496225
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 25163198
4-[4-(3-Methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 164625405
[4-(Methylsulfonylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 9022797
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 2557449
N-ethyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 9467000
4-methyl-3-(piperidin-1-ylsulfonyl)-N-(thien-2-ylmethyl)benzamide
CID 1217154
(4-Methyl-5-phenylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1245585

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione (CID 24634799) is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The InChIKey is RRRGIVCXPMIEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-15-5-6-16(2)21(13-15)30(27,28)24-11-9-23(10-12-24)22(26)8-7-20(25)19-14-17(3)29-18(19)4/h5-6,13-14H,7-12H2,1-4H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione has a molecular weight of 448.61 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione is sourced from PubChem (CID 24634799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).