1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one

C18H26N2O4S — CID 110800070

IUPAC1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)CC1
InChIInChI=1S/C18H26N2O4S/c1-4-5-17(21)19-10-12-20(13-11-19)18(22)15-6-8-16(9-7-15)25(23,24)14(2)3/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyDYLRMPPBDGQNME-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.95
Rot. Bonds5

About 1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one

1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 110800070) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one
PubChem CID110800070
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)CC1
InChIInChI=1S/C18H26N2O4S/c1-4-5-17(21)19-10-12-20(13-11-19)18(22)15-6-8-16(9-7-15)25(23,24)14(2)3/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyDYLRMPPBDGQNME-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800028
(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 55752420
1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806065
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
1-[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]piperazin-1-yl]butan-1-one
CID 110800010
N-butan-2-yl-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55915941
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55955464
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55757296
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55754351
1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 86268139
6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136510

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one (CID 110800070) is 1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)CC1.
What is the InChIKey of 1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is DYLRMPPBDGQNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-4-5-17(21)19-10-12-20(13-11-19)18(22)15-6-8-16(9-7-15)25(23,24)14(2)3/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of 1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one?
1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 366.48 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110800070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).