(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one

C21H25ClN2O5S — CID 2664094

IUPAC(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-3-28-18-8-10-20(11-9-18)30(26,27)24-14-12-23(13-15-24)21(25)16(2)29-19-6-4-17(22)5-7-19/h4-11,16H,3,12-15H2,1-2H3/t16-/m0/s1
InChIKeyUHRRSYNGTKNLMS-INIZCTEOSA-N
MW452.96 g/mol
LogP3.04
Rot. Bonds7

About (2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one

(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 2664094) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID2664094
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-3-28-18-8-10-20(11-9-18)30(26,27)24-14-12-23(13-15-24)21(25)16(2)29-19-6-4-17(22)5-7-19/h4-11,16H,3,12-15H2,1-2H3/t16-/m0/s1
InChIKeyUHRRSYNGTKNLMS-INIZCTEOSA-N
XLogP3.04
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 18105488
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 78780243
3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704533
1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one
CID 108568862
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
[(2S)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]urea
CID 7873367
2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55344253
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one
CID 132667026
(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
(2R)-2-(4-fluorophenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8933880
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924756

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 2664094) is (2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is UHRRSYNGTKNLMS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-3-28-18-8-10-20(11-9-18)30(26,27)24-14-12-23(13-15-24)21(25)16(2)29-19-6-4-17(22)5-7-19/h4-11,16H,3,12-15H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one?
(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 452.96 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 2664094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).