1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine

C18H21ClN2O2S2 — CID 1122530

IUPAC1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C18H21ClN2O2S2/c1-24-17-6-2-15(3-7-17)14-20-10-12-21(13-11-20)25(22,23)18-8-4-16(19)5-9-18/h2-9H,10-14H2,1H3
InChIKeyXBFYRDXNDBDDAK-UHFFFAOYSA-N
MW396.97 g/mol
LogP3.57
Rot. Bonds5

About 1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine

1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 1122530) has the molecular formula C18H21ClN2O2S2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
PubChem CID1122530
Molecular FormulaC18H21ClN2O2S2
Molecular Weight396.97 g/mol
Exact Mass396.07
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C18H21ClN2O2S2/c1-24-17-6-2-15(3-7-17)14-20-10-12-21(13-11-20)25(22,23)18-8-4-16(19)5-9-18/h2-9H,10-14H2,1H3
InChIKeyXBFYRDXNDBDDAK-UHFFFAOYSA-N
XLogP3.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.97
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine (CID 1122530) is 1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine is CSc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is XBFYRDXNDBDDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S2/c1-24-17-6-2-15(3-7-17)14-20-10-12-21(13-11-20)25(22,23)18-8-4-16(19)5-9-18/h2-9H,10-14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 396.97 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 1122530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).