1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride

C44H58Cl4N4O6S — CID 171138501

IUPAC1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O=S(=O)(c1ccc(OCC(O)CN2CCN(CC=Cc3ccccc3)CC2)cc1)c1ccc(OCC(O)CN2CCN(CC=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C44H54N4O6S.4ClH/c49-39(33-47-29-25-45(26-30-47)23-7-13-37-9-3-1-4-10-37)35-53-41-15-19-43(20-16-41)55(51,52)44-21-17-42(18-22-44)54-36-40(50)34-48-31-27-46(28-32-48)24-8-14-38-11-5-2-6-12-38;;;;/h1-22,39-40,49-50H,23-36H2;4*1H
InChIKeyIATUZUKCTHWGMS-UHFFFAOYSA-N
MW912.85 g/mol
LogP6.35
Rot. Bonds18

About 1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride

1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride (PubChem CID 171138501) has the molecular formula C44H58Cl4N4O6S and a molecular weight of 912.85 g/mol. Its IUPAC name is 1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride.

Molecular Properties

Compound Name1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride
PubChem CID171138501
Molecular FormulaC44H58Cl4N4O6S
Molecular Weight912.85 g/mol
Exact Mass910.28
IUPAC Name1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O=S(=O)(c1ccc(OCC(O)CN2CCN(CC=Cc3ccccc3)CC2)cc1)c1ccc(OCC(O)CN2CCN(CC=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C44H54N4O6S.4ClH/c49-39(33-47-29-25-45(26-30-47)23-7-13-37-9-3-1-4-10-37)35-53-41-15-19-43(20-16-41)55(51,52)44-21-17-42(18-22-44)54-36-40(50)34-48-31-27-46(28-32-48)24-8-14-38-11-5-2-6-12-38;;;;/h1-22,39-40,49-50H,23-36H2;4*1H
InChIKeyIATUZUKCTHWGMS-UHFFFAOYSA-N
XLogP6.35
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.85
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 1119139
(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
CID 100822983
(2R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol
CID 95322641
1-(4-phenoxyphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 92681903
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 120704605
1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol
CID 4234342
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4599450
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
CID 124765058
4-ethoxy-N-methyl-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 19798438

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride?
The IUPAC name of 1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride (CID 171138501) is 1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride.
What is the SMILES notation for 1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride?
The canonical SMILES for 1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride is Cl.Cl.Cl.Cl.O=S(=O)(c1ccc(OCC(O)CN2CCN(CC=Cc3ccccc3)CC2)cc1)c1ccc(OCC(O)CN2CCN(CC=Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride?
The InChIKey is IATUZUKCTHWGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4O6S.4ClH/c49-39(33-47-29-25-45(26-30-47)23-7-13-37-9-3-1-4-10-37)35-53-41-15-19-43(20-16-41)55(51,52)44-21-17-42(18-22-44)54-36-40(50)34-48-31-27-46(28-32-48)24-8-14-38-11-5-2-6-12-38;;;;/h1-22,39-40,49-50H,23-36H2;4*1H.
What are the key properties of 1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride?
1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride has a molecular weight of 912.85 g/mol, XLogP of 6.35, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-hydroxy-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propoxy]phenyl]sulfonylphenoxy]-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol;tetrahydrochloride is sourced from PubChem (CID 171138501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).