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

C22H28N2O5S — CID 94019783

IUPAC(2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H28N2O5S/c1-4-21(29-19-7-5-6-18(16-19)28-3)22(25)23-12-14-24(15-13-23)30(26,27)20-10-8-17(2)9-11-20/h5-11,16,21H,4,12-15H2,1-3H3/t21-/m1/s1
InChIKeyURDCAVQAYBAKQY-OAQYLSRUSA-N
MW432.54 g/mol
LogP2.69
Rot. Bonds7

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

(2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 94019783) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID94019783
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H28N2O5S/c1-4-21(29-19-7-5-6-18(16-19)28-3)22(25)23-12-14-24(15-13-23)30(26,27)20-10-8-17(2)9-11-20/h5-11,16,21H,4,12-15H2,1-3H3/t21-/m1/s1
InChIKeyURDCAVQAYBAKQY-OAQYLSRUSA-N
XLogP2.69
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one with MolForge

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Related Compounds

2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 46771493
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 92677927
ethyl 4-[(2R)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carboxylate
CID 92684270
2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110818097
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 92675803
4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde
CID 99956942
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one
CID 132667026
methyl 1-[2-(3-methoxyphenoxy)butanoyl]piperidine-4-carboxylate
CID 46763822
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
(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one
CID 28571684

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 94019783) is (2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of (2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is URDCAVQAYBAKQY-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-4-21(29-19-7-5-6-18(16-19)28-3)22(25)23-12-14-24(15-13-23)30(26,27)20-10-8-17(2)9-11-20/h5-11,16,21H,4,12-15H2,1-3H3/t21-/m1/s1.
What are the key properties of (2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
(2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 432.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 94019783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).