1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine

C26H32N2O3S — CID 174532764

IUPAC1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine
SMILESCCCCCC#C/C=C\S(=O)(=O)N1CCN(c2ccc(COc3ccccc3)cc2)CC1
InChIInChI=1S/C26H32N2O3S/c1-2-3-4-5-6-7-11-22-32(29,30)28-20-18-27(19-21-28)25-16-14-24(15-17-25)23-31-26-12-9-8-10-13-26/h8-17,22H,2-5,18-21,23H2,1H3/b22-11-
InChIKeyKGYWGFBEZZXNKD-JJFYIABZSA-N
MW452.62 g/mol
LogP4.81
Rot. Bonds9

About 1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine

1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine (PubChem CID 174532764) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine
PubChem CID174532764
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine
SMILESCCCCCC#C/C=C\S(=O)(=O)N1CCN(c2ccc(COc3ccccc3)cc2)CC1
InChIInChI=1S/C26H32N2O3S/c1-2-3-4-5-6-7-11-22-32(29,30)28-20-18-27(19-21-28)25-16-14-24(15-17-25)23-31-26-12-9-8-10-13-26/h8-17,22H,2-5,18-21,23H2,1H3/b22-11-
InChIKeyKGYWGFBEZZXNKD-JJFYIABZSA-N
XLogP4.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine
CID 87345524
N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yl]hydroxylamine
CID 11641610
N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide
CID 90797595
1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine
CID 113079245
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid
CID 67298264
phenoxymethylbenzene;tetradecane
CID 175006528
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
1-(4-methoxyphenyl)-4-(2-phenylethenylsulfonyl)piperazine
CID 1192953
2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide
CID 174532759
[(E)-dodec-3-en-1,5-diynyl]benzene
CID 11322329
(E)-1-phenyldec-2-en-4-yn-1-one
CID 45112533
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine?
The IUPAC name of 1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine (CID 174532764) is 1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine?
The canonical SMILES for 1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine is CCCCCC#C/C=C\S(=O)(=O)N1CCN(c2ccc(COc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine?
The InChIKey is KGYWGFBEZZXNKD-JJFYIABZSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-2-3-4-5-6-7-11-22-32(29,30)28-20-18-27(19-21-28)25-16-14-24(15-17-25)23-31-26-12-9-8-10-13-26/h8-17,22H,2-5,18-21,23H2,1H3/b22-11-.
What are the key properties of 1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine?
1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine has a molecular weight of 452.62 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine is sourced from PubChem (CID 174532764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).