1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine

C20H28N2O3S — CID 87345524

IUPAC1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine
SMILESCCCCCC#C/C=C/S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H28N2O3S/c1-3-4-5-6-7-8-9-18-26(23,24)22-16-14-21(15-17-22)19-10-12-20(25-2)13-11-19/h9-13,18H,3-6,14-17H2,1-2H3/b18-9+
InChIKeyWTJDMDSICVUGQF-GIJQJNRQSA-N
MW376.52 g/mol
LogP3.24
Rot. Bonds7

About 1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine

1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine (PubChem CID 87345524) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine
PubChem CID87345524
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine
SMILESCCCCCC#C/C=C/S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H28N2O3S/c1-3-4-5-6-7-8-9-18-26(23,24)22-16-14-21(15-17-22)19-10-12-20(25-2)13-11-19/h9-13,18H,3-6,14-17H2,1-2H3/b18-9+
InChIKeyWTJDMDSICVUGQF-GIJQJNRQSA-N
XLogP3.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine
CID 174532764
1-(4-methoxyphenyl)-4-(2-phenylethenylsulfonyl)piperazine
CID 1192953
1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine
CID 97263321
1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine
CID 43654044
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 35203146
1-(4-methoxyphenyl)-4-sulfanylpiperazine;propane
CID 142914389
N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yl]hydroxylamine
CID 11641610
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol
CID 69469561
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine (CID 87345524) is 1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine is CCCCCC#C/C=C/S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine?
The InChIKey is WTJDMDSICVUGQF-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-3-4-5-6-7-8-9-18-26(23,24)22-16-14-21(15-17-22)19-10-12-20(25-2)13-11-19/h9-13,18H,3-6,14-17H2,1-2H3/b18-9+.
What are the key properties of 1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine?
1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine has a molecular weight of 376.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[(E)-non-1-en-3-ynyl]sulfonylpiperazine is sourced from PubChem (CID 87345524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).