1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione

C20H30N2O4S — CID 9221068

IUPAC1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1
InChIInChI=1S/C20H30N2O4S/c1-13(23)7-8-19(24)21-9-11-22(12-10-21)27(25,26)20-17(5)15(3)14(2)16(4)18(20)6/h7-12H2,1-6H3
InChIKeyQIKAOVIYOFKNJP-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.43
Rot. Bonds5

About 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione

1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione (PubChem CID 9221068) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
PubChem CID9221068
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1
InChIInChI=1S/C20H30N2O4S/c1-13(23)7-8-19(24)21-9-11-22(12-10-21)27(25,26)20-17(5)15(3)14(2)16(4)18(20)6/h7-12H2,1-6H3
InChIKeyQIKAOVIYOFKNJP-UHFFFAOYSA-N
XLogP2.43
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9221061
3-(2-hydroxyphenyl)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 27796787
3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one
CID 24515613
2,2-dimethyl-N-[2-oxo-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethyl]propanamide
CID 27796788
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 55720089
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
[(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27796780
(E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9221066
2-amino-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265641
1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817632
3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 39271680
1-ethyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19682857

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione (CID 9221068) is 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1.
What is the InChIKey of 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione?
The InChIKey is QIKAOVIYOFKNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-13(23)7-8-19(24)21-9-11-22(12-10-21)27(25,26)20-17(5)15(3)14(2)16(4)18(20)6/h7-12H2,1-6H3.
What are the key properties of 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione?
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione has a molecular weight of 394.54 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 9221068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).