3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one

C19H29N3O4S — CID 110619816

IUPAC3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCCN(CC)CCC(=O)N1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C19H29N3O4S/c1-4-20(5-2)10-9-18(23)21-11-13-22(14-12-21)19(24)16-7-6-8-17(15-16)27(3,25)26/h6-8,15H,4-5,9-14H2,1-3H3
InChIKeyKGEBSSPDEZKDCJ-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.11
Rot. Bonds7

About 3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one

3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 110619816) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
PubChem CID110619816
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCCN(CC)CCC(=O)N1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C19H29N3O4S/c1-4-20(5-2)10-9-18(23)21-11-13-22(14-12-21)19(24)16-7-6-8-17(15-16)27(3,25)26/h6-8,15H,4-5,9-14H2,1-3H3
InChIKeyKGEBSSPDEZKDCJ-UHFFFAOYSA-N
XLogP1.11
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one
CID 55922896
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-(diethylamino)-1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603433
1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-(dimethylamino)propan-1-one
CID 110603342
[4-(ethylamino)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 60819092
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 107160125
(3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone
CID 99831250
[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 132970189
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
3-(dimethylamino)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603347

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one (CID 110619816) is 3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one is CCN(CC)CCC(=O)N1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of 3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is KGEBSSPDEZKDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-4-20(5-2)10-9-18(23)21-11-13-22(14-12-21)19(24)16-7-6-8-17(15-16)27(3,25)26/h6-8,15H,4-5,9-14H2,1-3H3.
What are the key properties of 3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one?
3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 395.53 g/mol, XLogP of 1.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110619816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).