3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one

C21H25ClN2O3S — CID 9106081

IUPAC3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1cccc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H25ClN2O3S/c1-17-3-2-4-18(15-17)16-23-10-12-24(13-11-23)21(25)9-14-28(26,27)20-7-5-19(22)6-8-20/h2-8,15H,9-14,16H2,1H3
InChIKeyPUXXZVDYXJGROJ-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.16
Rot. Bonds6

About 3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one

3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 9106081) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID9106081
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1cccc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H25ClN2O3S/c1-17-3-2-4-18(15-17)16-23-10-12-24(13-11-23)21(25)9-14-28(26,27)20-7-5-19(22)6-8-20/h2-8,15H,9-14,16H2,1H3
InChIKeyPUXXZVDYXJGROJ-UHFFFAOYSA-N
XLogP3.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 55929412
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4280734
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one
CID 6625811
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78788636
N-[2-(4-chlorophenyl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106832
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 78788582
2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119832324
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134017459
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55356323
(2,3-dichlorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325337

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one (CID 9106081) is 3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one is Cc1cccc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is PUXXZVDYXJGROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-17-3-2-4-18(15-17)16-23-10-12-24(13-11-23)21(25)9-14-28(26,27)20-7-5-19(22)6-8-20/h2-8,15H,9-14,16H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 420.96 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 9106081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).