1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine

C19H24N2O2S2 — CID 1342799

IUPAC1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H24N2O2S2/c1-24-19-9-7-17(8-10-19)15-20-11-13-21(14-12-20)25(22,23)16-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyWPVCKCUTTPXEJZ-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.06
Rot. Bonds6

About 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine

1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 1342799) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
PubChem CID1342799
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Name1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H24N2O2S2/c1-24-19-9-7-17(8-10-19)15-20-11-13-21(14-12-20)25(22,23)16-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyWPVCKCUTTPXEJZ-UHFFFAOYSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine (CID 1342799) is 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine is CSc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is WPVCKCUTTPXEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-24-19-9-7-17(8-10-19)15-20-11-13-21(14-12-20)25(22,23)16-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3.
What are the key properties of 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 376.55 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 1342799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).