1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol

C21H24N2O4S — CID 69469561

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol
SMILESCOc1ccc(N2CCN(S(=O)(=O)CC(O)C#Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O4S/c1-27-21-11-8-19(9-12-21)22-13-15-23(16-14-22)28(25,26)17-20(24)10-7-18-5-3-2-4-6-18/h2-6,8-9,11-12,20,24H,13-17H2,1H3
InChIKeyUFCUKGSZEUYJKU-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.56
Rot. Bonds5

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol

1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol (PubChem CID 69469561) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol
PubChem CID69469561
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol
SMILESCOc1ccc(N2CCN(S(=O)(=O)CC(O)C#Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O4S/c1-27-21-11-8-19(9-12-21)22-13-15-23(16-14-22)28(25,26)17-20(24)10-7-18-5-3-2-4-6-18/h2-6,8-9,11-12,20,24H,13-17H2,1H3
InChIKeyUFCUKGSZEUYJKU-UHFFFAOYSA-N
XLogP1.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid
CID 67298299
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide
CID 87846088
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]-N-hydroxyformamide;N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]-N-hydroxyformamide
CID 159121817
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-3,3-diphenylpropanamide
CID 41349450
1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine
CID 43654044
2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid
CID 142781556
1-(4-fluorophenyl)-4-[2-(4-methoxyphenoxy)ethylsulfonyl]piperazine
CID 90518310
1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine
CID 97263321
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide
CID 42175730
1-(4-methoxyphenyl)-4-(2-phenylethenylsulfonyl)piperazine
CID 1192953
3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 10711251
2-(4-methoxyphenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 22578878

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol (CID 69469561) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol is COc1ccc(N2CCN(S(=O)(=O)CC(O)C#Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol?
The InChIKey is UFCUKGSZEUYJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-27-21-11-8-19(9-12-21)22-13-15-23(16-14-22)28(25,26)17-20(24)10-7-18-5-3-2-4-6-18/h2-6,8-9,11-12,20,24H,13-17H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol?
1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol has a molecular weight of 400.50 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol is sourced from PubChem (CID 69469561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).