1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one

C16H24N2O4S — CID 717180

IUPAC1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C16H24N2O4S/c1-13(2)12-16(19)17-8-10-18(11-9-17)23(20,21)15-6-4-14(22-3)5-7-15/h4-7,13H,8-12H2,1-3H3
InChIKeyBHQQLSSXBIKQIR-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.57
Rot. Bonds5

About 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one

1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one (PubChem CID 717180) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one
PubChem CID717180
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C16H24N2O4S/c1-13(2)12-16(19)17-8-10-18(11-9-17)23(20,21)15-6-4-14(22-3)5-7-15/h4-7,13H,8-12H2,1-3H3
InChIKeyBHQQLSSXBIKQIR-UHFFFAOYSA-N
XLogP1.57
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]-4-methylpiperazine
CID 676048
1,4-Bis[(4-methoxyphenyl)sulfonyl]piperazine
CID 1104493
N-hydroxy-2-[(4-methoxybenzene)(3-methylbutyl)sulfonamido]acetamide
CID 10640178
4-acetyl-N-hydroxy-1-(4-methoxyphenylsulfonyl)piperazine-2-carboxamide
CID 10522311
1-Ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
2-Chloro-1-(4-(4-methoxybenzenesulfonyl)piperazin-1-yl)ethan-1-one
CID 2051940
N-hydroxy-2-[(4-methoxybenzene)[2-(piperidin-1-yl)ethyl]sulfonamido]acetamide
CID 10833044
[4-(3-Bromo-4-methoxyphenyl)sulfonylpiperazin-1-yl]-cyclopropylmethanone
CID 9116113
N-{[1-(cyclopentylcarbonyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide
CID 16189375
N-(2-Azepan-1-yl-2-oxo-ethyl)-4-methoxy-N-methyl-benzenesulfonamide
CID 893362
Cyclohexyl-[4-(4-methoxy-benzenesulfonyl)-piperazin-1-yl]-methanone
CID 1078633
4-ethoxy-N-ethyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 6471321

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one (CID 717180) is 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is BHQQLSSXBIKQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-13(2)12-16(19)17-8-10-18(11-9-17)23(20,21)15-6-4-14(22-3)5-7-15/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one?
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 340.44 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 717180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).