1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione

C21H31N3O4S — CID 42910150

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
SMILESCC1CC(C)CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C21H31N3O4S/c1-17-14-18(2)16-23(15-17)21(26)9-8-20(25)22-10-12-24(13-11-22)29(27,28)19-6-4-3-5-7-19/h3-7,17-18H,8-16H2,1-2H3
InChIKeyILXZTBMRNVVPLN-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.80
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione

1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione (PubChem CID 42910150) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
PubChem CID42910150
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
SMILESCC1CC(C)CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C21H31N3O4S/c1-17-14-18(2)16-23(15-17)21(26)9-8-20(25)22-10-12-24(13-11-22)29(27,28)19-6-4-3-5-7-19/h3-7,17-18H,8-16H2,1-2H3
InChIKeyILXZTBMRNVVPLN-UHFFFAOYSA-N
XLogP1.80
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione with MolForge

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Related Compounds

3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8904708
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284
7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one
CID 119678275
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743282
4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120561211
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111153437
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952
3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
CID 120608007
cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate
CID 7638405

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione (CID 42910150) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione is CC1CC(C)CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione?
The InChIKey is ILXZTBMRNVVPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-17-14-18(2)16-23(15-17)21(26)9-8-20(25)22-10-12-24(13-11-22)29(27,28)19-6-4-3-5-7-19/h3-7,17-18H,8-16H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione?
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 421.56 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 42910150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).