1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one

C21H26N2O4S — CID 9298614

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N2O4S/c1-18-6-5-9-20(16-18)27-15-10-21(24)22-11-13-23(14-12-22)28(25,26)17-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3
InChIKeySFJXQGXRHHNWGT-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.44
Rot. Bonds7

About 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one

1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one (PubChem CID 9298614) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one
PubChem CID9298614
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N2O4S/c1-18-6-5-9-20(16-18)27-15-10-21(24)22-11-13-23(14-12-22)28(25,26)17-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3
InChIKeySFJXQGXRHHNWGT-UHFFFAOYSA-N
XLogP2.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110818367
2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 9298679
3-(3-methylphenoxy)-1-morpholin-4-ylpropan-1-one
CID 60635766
3-(3-methylphenoxy)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402035
1-[3-(3-methylphenoxy)propanoyl]piperidin-4-one
CID 24708517
3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 110798776
4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide
CID 55809409
4-(3-phenoxypropanoyl)piperazine-1-sulfonamide
CID 61129937
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 4739992

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one (CID 9298614) is 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one is Cc1cccc(OCCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one?
The InChIKey is SFJXQGXRHHNWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-18-6-5-9-20(16-18)27-15-10-21(24)22-11-13-23(14-12-22)28(25,26)17-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one?
1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one has a molecular weight of 402.52 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one is sourced from PubChem (CID 9298614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).