N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide

C30H33N3O4S — CID 90708234

IUPACN-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide
SMILESC[C@@H](CC(O)(CS(=O)(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)NC=O)c1ccccc1
InChIInChI=1S/C30H33N3O4S/c1-25(28-10-6-3-7-11-28)22-30(35,31-24-34)23-38(36,37)33-20-18-32(19-21-33)29-16-14-27(15-17-29)13-12-26-8-4-2-5-9-26/h2-11,14-17,24-25,35H,18-23H2,1H3,(H,31,34)/t25-,30?/m0/s1
InChIKeyYZITUEIBFCCKJB-SUHMBNCMSA-N
MW531.68 g/mol
LogP3.17
Rot. Bonds9

About N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide

N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide (PubChem CID 90708234) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide.

Molecular Properties

Compound NameN-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide
PubChem CID90708234
Molecular FormulaC30H33N3O4S
Molecular Weight531.68 g/mol
Exact Mass531.22
IUPAC NameN-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide
SMILESC[C@@H](CC(O)(CS(=O)(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)NC=O)c1ccccc1
InChIInChI=1S/C30H33N3O4S/c1-25(28-10-6-3-7-11-28)22-30(35,31-24-34)23-38(36,37)33-20-18-32(19-21-33)29-16-14-27(15-17-29)13-12-26-8-4-2-5-9-26/h2-11,14-17,24-25,35H,18-23H2,1H3,(H,31,34)/t25-,30?/m0/s1
InChIKeyYZITUEIBFCCKJB-SUHMBNCMSA-N
XLogP3.17
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide
CID 154071666
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide
CID 87846088
2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid
CID 142781556
1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol
CID 69469561
2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
CID 142781559
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
1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine
CID 141149155
N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine
CID 87345230
N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 58412906
N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 51003434
2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
CID 142781583

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide?
The IUPAC name of N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide (CID 90708234) is N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide.
What is the SMILES notation for N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide?
The canonical SMILES for N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide is C[C@@H](CC(O)(CS(=O)(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)NC=O)c1ccccc1.
What is the InChIKey of N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide?
The InChIKey is YZITUEIBFCCKJB-SUHMBNCMSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-25(28-10-6-3-7-11-28)22-30(35,31-24-34)23-38(36,37)33-20-18-32(19-21-33)29-16-14-27(15-17-29)13-12-26-8-4-2-5-9-26/h2-11,14-17,24-25,35H,18-23H2,1H3,(H,31,34)/t25-,30?/m0/s1.
What are the key properties of N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide?
N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide has a molecular weight of 531.68 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide is sourced from PubChem (CID 90708234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).