1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone

C20H24N2O3S — CID 110818901

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2O3S/c1-17-6-5-9-19(14-17)15-20(23)21-10-12-22(13-11-21)26(24,25)16-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3
InChIKeyYJBGGHQAKXMXKT-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.21
Rot. Bonds5

About 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone

1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone (PubChem CID 110818901) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
PubChem CID110818901
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2O3S/c1-17-6-5-9-19(14-17)15-20(23)21-10-12-22(13-11-21)26(24,25)16-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3
InChIKeyYJBGGHQAKXMXKT-UHFFFAOYSA-N
XLogP2.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one
CID 9298614
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
CID 110799532
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid
CID 113083261
1-(4-benzylsulfonylpiperazin-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
CID 136523299
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110818367

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone (CID 110818901) is 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone?
The InChIKey is YJBGGHQAKXMXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-17-6-5-9-19(14-17)15-20(23)21-10-12-22(13-11-21)26(24,25)16-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone?
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone has a molecular weight of 372.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 110818901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).