2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C22H28N2O4S — CID 46771493

IUPAC2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCC(Oc1cccc(C)c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H28N2O4S/c1-4-21(28-19-7-5-6-18(3)16-19)22(25)23-12-14-24(15-13-23)29(26,27)20-10-8-17(2)9-11-20/h5-11,16,21H,4,12-15H2,1-3H3
InChIKeyYRNBPKZDACXBOB-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.99
Rot. Bonds6

About 2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 46771493) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID46771493
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCC(Oc1cccc(C)c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H28N2O4S/c1-4-21(28-19-7-5-6-18(3)16-19)22(25)23-12-14-24(15-13-23)29(26,27)20-10-8-17(2)9-11-20/h5-11,16,21H,4,12-15H2,1-3H3
InChIKeyYRNBPKZDACXBOB-UHFFFAOYSA-N
XLogP2.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 94019783
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 92677927
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 92675803
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 18105488
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide
CID 4928488
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one
CID 132667026
2-(3-methylphenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 4928494
1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one
CID 43904563
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenoxy)butan-1-one
CID 28633499
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 46771493) is 2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is CCC(Oc1cccc(C)c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is YRNBPKZDACXBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-4-21(28-19-7-5-6-18(3)16-19)22(25)23-12-14-24(15-13-23)29(26,27)20-10-8-17(2)9-11-20/h5-11,16,21H,4,12-15H2,1-3H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 416.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 46771493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).