N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide

C21H22FN3O4S — CID 87846088

IUPACN-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide
SMILESO=CNOC(C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O4S/c22-19-7-9-20(10-8-19)24-12-14-25(15-13-24)30(27,28)16-21(29-23-17-26)11-6-18-4-2-1-3-5-18/h1-5,7-10,17,21H,12-16H2,(H,23,26)
InChIKeyKAIACBUIKNKAAN-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.38
Rot. Bonds7

About N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide

N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide (PubChem CID 87846088) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide.

Molecular Properties

Compound NameN-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide
PubChem CID87846088
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC NameN-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide
SMILESO=CNOC(C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O4S/c22-19-7-9-20(10-8-19)24-12-14-25(15-13-24)30(27,28)16-21(29-23-17-26)11-6-18-4-2-1-3-5-18/h1-5,7-10,17,21H,12-16H2,(H,23,26)
InChIKeyKAIACBUIKNKAAN-UHFFFAOYSA-N
XLogP1.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid
CID 67298299
N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide
CID 90797595
1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine
CID 141149155
1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol
CID 69469561
N-[(1S)-2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-phenylethyl]-N-hydroxyformamide
CID 88918866
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]but-3-yn-2-yl]-N-hydroxyformamide
CID 11555096
N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide
CID 143249468
N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide
CID 154071666
N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide
CID 90708234
2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
CID 142781559
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide?
The IUPAC name of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide (CID 87846088) is N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide.
What is the SMILES notation for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide?
The canonical SMILES for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide is O=CNOC(C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide?
The InChIKey is KAIACBUIKNKAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c22-19-7-9-20(10-8-19)24-12-14-25(15-13-24)30(27,28)16-21(29-23-17-26)11-6-18-4-2-1-3-5-18/h1-5,7-10,17,21H,12-16H2,(H,23,26).
What are the key properties of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide?
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide has a molecular weight of 431.49 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide is sourced from PubChem (CID 87846088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).