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

C42H44F2N6O8S2 — CID 159121817

IUPACN-[(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
SMILESO=CN(O)[C@@H](C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.O=CN(O)[C@H](C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/2C21H22FN3O4S/c2*22-19-7-10-20(11-8-19)23-12-14-24(15-13-23)30(28,29)16-21(25(27)17-26)9-6-18-4-2-1-3-5-18/h2*1-5,7-8,10-11,17,21,27H,12-16H2/t2*21-/m10/s1
InChIKeyKFUBLCGPRVJTKW-FUAXNEBDSA-N
MW862.98 g/mol
LogP3.09
Rot. Bonds12

About 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

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 (PubChem CID 159121817) has the molecular formula C42H44F2N6O8S2 and a molecular weight of 862.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID159121817
Molecular FormulaC42H44F2N6O8S2
Molecular Weight862.98 g/mol
Exact Mass862.26
IUPAC NameN-[(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
SMILESO=CN(O)[C@@H](C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.O=CN(O)[C@H](C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/2C21H22FN3O4S/c2*22-19-7-10-20(11-8-19)23-12-14-24(15-13-23)30(28,29)16-21(25(27)17-26)9-6-18-4-2-1-3-5-18/h2*1-5,7-8,10-11,17,21,27H,12-16H2/t2*21-/m10/s1
InChIKeyKFUBLCGPRVJTKW-FUAXNEBDSA-N
XLogP3.09
TPSA162.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500862.98
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide
CID 143249468
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-[(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-phenylbut-3-yn-2-yl]oxyformamide
CID 87846088
[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid
CID 67298299
1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine
CID 141149155
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylheptan-2-yl]-N-hydroxyformamide
CID 88918963
1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol
CID 69469561
N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide
CID 143249464
2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
CID 142781559
N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide
CID 11647535
N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine
CID 87345230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=CN(O)[C@@H](C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.O=CN(O)[C@H](C#Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is KFUBLCGPRVJTKW-FUAXNEBDSA-N. The full InChI is InChI=1S/2C21H22FN3O4S/c2*22-19-7-10-20(11-8-19)23-12-14-24(15-13-23)30(28,29)16-21(25(27)17-26)9-6-18-4-2-1-3-5-18/h2*1-5,7-8,10-11,17,21,27H,12-16H2/t2*21-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 862.98 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159121817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).