[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid

C21H22FN3O4S — CID 67298299

IUPAC[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid
SMILESO=C(O)NC(C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O4S/c22-18-7-10-20(11-8-18)24-12-14-25(15-13-24)30(28,29)16-19(23-21(26)27)9-6-17-4-2-1-3-5-17/h1-5,7-8,10-11,19,23H,12-16H2,(H,26,27)
InChIKeyJKAIIWIBJKJAOJ-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.97
Rot. Bonds5

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

[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid (PubChem CID 67298299) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid
PubChem CID67298299
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid
SMILESO=C(O)NC(C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O4S/c22-18-7-10-20(11-8-18)24-12-14-25(15-13-24)30(28,29)16-19(23-21(26)27)9-6-17-4-2-1-3-5-17/h1-5,7-8,10-11,19,23H,12-16H2,(H,26,27)
InChIKeyJKAIIWIBJKJAOJ-UHFFFAOYSA-N
XLogP1.97
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine
CID 141149155
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid
CID 67298264
1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol
CID 69469561
N-[4-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbut-3-yn-2-yl]hydroxylamine
CID 11632442
2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
CID 142781559
N-[(1S)-2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-phenylethyl]-N-hydroxyformamide
CID 88918866
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropyl]-3,3-diphenylpropanamide
CID 42175427
N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide
CID 143249468
N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine
CID 87345230
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid?
The IUPAC name of [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid (CID 67298299) is [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid is O=C(O)NC(C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid?
The InChIKey is JKAIIWIBJKJAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c22-18-7-10-20(11-8-18)24-12-14-25(15-13-24)30(28,29)16-19(23-21(26)27)9-6-17-4-2-1-3-5-17/h1-5,7-8,10-11,19,23H,12-16H2,(H,26,27).
What are the key properties of [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid?
[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid has a molecular weight of 431.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid is sourced from PubChem (CID 67298299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).