1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine

C15H23ClN2S — CID 2299558

IUPAC1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine
SMILESCN1CCN(CCCCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H23ClN2S/c1-17-9-11-18(12-10-17)8-2-3-13-19-15-6-4-14(16)5-7-15/h4-7H,2-3,8-13H2,1H3
InChIKeyCJKRUZWLJDZUMZ-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine

1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine (PubChem CID 2299558) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine
PubChem CID2299558
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine
SMILESCN1CCN(CCCCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H23ClN2S/c1-17-9-11-18(12-10-17)8-2-3-13-19-15-6-4-14(16)5-7-15/h4-7H,2-3,8-13H2,1H3
InChIKeyCJKRUZWLJDZUMZ-UHFFFAOYSA-N
XLogP3.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid
CID 2923533
1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride
CID 2992853
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine
CID 2935352
ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
CID 6461141
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 29132971
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine
CID 2582694
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111372269
4-[4-(4-methylphenyl)sulfanylbutyl]morpholine chloride
CID 53351645
(4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone
CID 11682626
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(1-methylpiperidin-4-yl)acetamide
CID 99969982
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 99952119

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine (CID 2299558) is 1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine is CN1CCN(CCCCSc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine?
The InChIKey is CJKRUZWLJDZUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-17-9-11-18(12-10-17)8-2-3-13-19-15-6-4-14(16)5-7-15/h4-7H,2-3,8-13H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine?
1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine has a molecular weight of 298.88 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine is sourced from PubChem (CID 2299558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).