1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol

C23H30N2O4S — CID 16553382

IUPAC1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C23H30N2O4S/c1-19-8-9-20(2)23(16-19)29-18-22(26)17-24-11-13-25(14-12-24)30(27,28)15-10-21-6-4-3-5-7-21/h3-10,15-16,22,26H,11-14,17-18H2,1-2H3/b15-10+
InChIKeyVNMKNJDAFOZNEX-XNTDXEJSSA-N
MW430.57 g/mol
LogP2.66
Rot. Bonds8

About 1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol

1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 16553382) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID16553382
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C23H30N2O4S/c1-19-8-9-20(2)23(16-19)29-18-22(26)17-24-11-13-25(14-12-24)30(27,28)15-10-21-6-4-3-5-7-21/h3-10,15-16,22,26H,11-14,17-18H2,1-2H3/b15-10+
InChIKeyVNMKNJDAFOZNEX-XNTDXEJSSA-N
XLogP2.66
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-ol
CID 111105700
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-3-phenylmethoxypropan-2-ol
CID 6212489
(2S)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-3-phenylmethoxypropan-2-ol
CID 8761717
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46634139
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 16553375
(2R)-1-(2,5-dimethylphenoxy)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 30960704
1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one
CID 110899794
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
CID 21237529

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol (CID 16553382) is 1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol is Cc1ccc(C)c(OCC(O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is VNMKNJDAFOZNEX-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-19-8-9-20(2)23(16-19)29-18-22(26)17-24-11-13-25(14-12-24)30(27,28)15-10-21-6-4-3-5-7-21/h3-10,15-16,22,26H,11-14,17-18H2,1-2H3/b15-10+.
What are the key properties of 1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol?
1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 430.57 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 16553382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).