1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

C20H23ClN2O3S — CID 4280734

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-16-2-8-19(9-3-16)27(25,26)15-10-20(24)23-13-11-22(12-14-23)18-6-4-17(21)5-7-18/h2-9H,10-15H2,1H3
InChIKeyDSTIQWDAEFURGJ-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.16
Rot. Bonds5

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 4280734) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID4280734
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-16-2-8-19(9-3-16)27(25,26)15-10-20(24)23-13-11-22(12-14-23)18-6-4-17(21)5-7-18/h2-9H,10-15H2,1H3
InChIKeyDSTIQWDAEFURGJ-UHFFFAOYSA-N
XLogP3.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950
3-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 4587411
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 55929412
3-(benzenesulfonyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 2424550
3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 9106081
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 6459911
3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 90253989
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 41116654

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (CID 4280734) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is DSTIQWDAEFURGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-16-2-8-19(9-3-16)27(25,26)15-10-20(24)23-13-11-22(12-14-23)18-6-4-17(21)5-7-18/h2-9H,10-15H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 406.94 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 4280734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).