3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one

C20H24N2O3S — CID 2265194

IUPAC3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O3S/c1-17-7-9-19(10-8-17)26(24,25)16-11-20(23)22-14-12-21(13-15-22)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyCNVCRJAUUBLQKJ-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.51
Rot. Bonds5

About 3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one

3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 2265194) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID2265194
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O3S/c1-17-7-9-19(10-8-17)26(24,25)16-11-20(23)22-14-12-21(13-15-22)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyCNVCRJAUUBLQKJ-UHFFFAOYSA-N
XLogP2.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4280734
3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950
1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one
CID 46377655
3-(benzenesulfonyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 2424550
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
CID 110675677
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
3-benzylsulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2228001
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 6459911
1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 29136351

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 2265194) is 3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is CNVCRJAUUBLQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-17-7-9-19(10-8-17)26(24,25)16-11-20(23)22-14-12-21(13-15-22)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 372.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 2265194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).