4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one

C18H26N2O4S — CID 55922896

IUPAC4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one
SMILESCC(C)CCC(=O)N1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C18H26N2O4S/c1-14(2)7-8-17(21)19-9-11-20(12-10-19)18(22)15-5-4-6-16(13-15)25(3,23)24/h4-6,13-14H,7-12H2,1-3H3
InChIKeyHRPIZDYBFUECOH-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.81
Rot. Bonds5

About 4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one

4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one (PubChem CID 55922896) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one
PubChem CID55922896
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one
SMILESCC(C)CCC(=O)N1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C18H26N2O4S/c1-14(2)7-8-17(21)19-9-11-20(12-10-19)18(22)15-5-4-6-16(13-15)25(3,23)24/h4-6,13-14H,7-12H2,1-3H3
InChIKeyHRPIZDYBFUECOH-UHFFFAOYSA-N
XLogP1.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55922769
3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
CID 110619816
1-(3-methylsulfonylbenzoyl)piperidin-4-one
CID 22397490
[4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 110313619
methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 107160125
4-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120559709
[4-(ethylamino)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 60819092
(3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone
CID 99831250
2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55923154
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 26534443

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one (CID 55922896) is 4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one is CC(C)CCC(=O)N1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of 4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one?
The InChIKey is HRPIZDYBFUECOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-14(2)7-8-17(21)19-9-11-20(12-10-19)18(22)15-5-4-6-16(13-15)25(3,23)24/h4-6,13-14H,7-12H2,1-3H3.
What are the key properties of 4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one?
4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one has a molecular weight of 366.48 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 55922896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).