1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol

C21H28N2O4S — CID 46798025

IUPAC1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H28N2O4S/c1-17-3-7-20(8-4-17)27-16-19(24)15-22-11-13-23(14-12-22)28(25,26)21-9-5-18(2)6-10-21/h3-10,19,24H,11-16H2,1-2H3
InChIKeyISKGLSUWTIIJAK-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.05
Rot. Bonds7

About 1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol

1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 46798025) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID46798025
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H28N2O4S/c1-17-3-7-20(8-4-17)27-16-19(24)15-22-11-13-23(14-12-22)28(25,26)21-9-5-18(2)6-10-21/h3-10,19,24H,11-16H2,1-2H3
InChIKeyISKGLSUWTIIJAK-UHFFFAOYSA-N
XLogP2.05
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 2427595
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 26498058
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-phenoxyphenoxy)propan-2-ol
CID 2962063
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694
4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 25487386
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 4882768
1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 44786575
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46557327
1-[4-[(2S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 31115503

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol (CID 46798025) is 1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol is Cc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is ISKGLSUWTIIJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-17-3-7-20(8-4-17)27-16-19(24)15-22-11-13-23(14-12-22)28(25,26)21-9-5-18(2)6-10-21/h3-10,19,24H,11-16H2,1-2H3.
What are the key properties of 1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 404.53 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 46798025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).