1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride

C16H25ClN2O2S — CID 120765493

IUPAC1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride
SMILESC=CCCS(=O)(=O)N1CCNCC1c1ccc(CC)cc1.Cl
InChIInChI=1S/C16H24N2O2S.ClH/c1-3-5-12-21(19,20)18-11-10-17-13-16(18)15-8-6-14(4-2)7-9-15;/h3,6-9,16-17H,1,4-5,10-13H2,2H3;1H
InChIKeySRNQSYYSMABZKB-UHFFFAOYSA-N
MW344.91 g/mol
LogP2.52
Rot. Bonds6

About 1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride

1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride (PubChem CID 120765493) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride
PubChem CID120765493
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Name1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride
SMILESC=CCCS(=O)(=O)N1CCNCC1c1ccc(CC)cc1.Cl
InChIInChI=1S/C16H24N2O2S.ClH/c1-3-5-12-21(19,20)18-11-10-17-13-16(18)15-8-6-14(4-2)7-9-15;/h3,6-9,16-17H,1,4-5,10-13H2,2H3;1H
InChIKeySRNQSYYSMABZKB-UHFFFAOYSA-N
XLogP2.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride
CID 120765370
(2S)-1-but-3-enylsulfonyl-2-methylpiperazine
CID 99602422
2-(4-ethylphenyl)-1-[2-(methoxymethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 120765523
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylfuran-2-carboxylate;hydrochloride
CID 120765362
4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 120765584
2-(3-fluorophenyl)-1-(2-methoxyethylsulfonyl)piperazine;hydrochloride
CID 120764950
N-[4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120765473
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride
CID 120765525
4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-3,5-difluorobenzonitrile
CID 120765606
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride
CID 120765513
ethyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 120765458
2-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 120876816

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride?
The IUPAC name of 1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride (CID 120765493) is 1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride is C=CCCS(=O)(=O)N1CCNCC1c1ccc(CC)cc1.Cl.
What is the InChIKey of 1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride?
The InChIKey is SRNQSYYSMABZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S.ClH/c1-3-5-12-21(19,20)18-11-10-17-13-16(18)15-8-6-14(4-2)7-9-15;/h3,6-9,16-17H,1,4-5,10-13H2,2H3;1H.
What are the key properties of 1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride?
1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride has a molecular weight of 344.91 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride is sourced from PubChem (CID 120765493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).