4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one

C21H26N2O3S — CID 110398574

IUPAC4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one
SMILESCc1ccccc1S(=O)(=O)N1CCN(CCCC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S/c1-18-8-5-6-12-21(18)27(25,26)23-16-14-22(15-17-23)13-7-11-20(24)19-9-3-2-4-10-19/h2-6,8-10,12H,7,11,13-17H2,1H3
InChIKeyXMMXYHQCSAWVNH-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.96
Rot. Bonds7

About 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one

4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one (PubChem CID 110398574) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one
PubChem CID110398574
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one
SMILESCc1ccccc1S(=O)(=O)N1CCN(CCCC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S/c1-18-8-5-6-12-21(18)27(25,26)23-16-14-22(15-17-23)13-7-11-20(24)19-9-3-2-4-10-19/h2-6,8-10,12H,7,11,13-17H2,1H3
InChIKeyXMMXYHQCSAWVNH-UHFFFAOYSA-N
XLogP2.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398656
1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)butan-1-one
CID 110398563
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398655
4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 45314761
1-(2,2-dimethylpropyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 110290792
N-(5-methyl-1,2-oxazol-3-yl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 110422185
4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
CID 81103900
1-[2-(4-methylphenoxy)ethyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 110638181
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 46102582
1-(2-chlorophenyl)sulfonyl-4-pentylpiperazine
CID 45369123

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one?
The IUPAC name of 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one (CID 110398574) is 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one is Cc1ccccc1S(=O)(=O)N1CCN(CCCC(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one?
The InChIKey is XMMXYHQCSAWVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-18-8-5-6-12-21(18)27(25,26)23-16-14-22(15-17-23)13-7-11-20(24)19-9-3-2-4-10-19/h2-6,8-10,12H,7,11,13-17H2,1H3.
What are the key properties of 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one?
4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one has a molecular weight of 386.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one is sourced from PubChem (CID 110398574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).