1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine

C20H26N2O3S — CID 28922005

IUPAC1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine
SMILESCOc1ccc([S@](=O)N2CCN(Cc3ccccc3)CC2)c(OC)c1C
InChIInChI=1S/C20H26N2O3S/c1-16-18(24-2)9-10-19(20(16)25-3)26(23)22-13-11-21(12-14-22)15-17-7-5-4-6-8-17/h4-10H,11-15H2,1-3H3/t26-/m0/s1
InChIKeyBBOUBXORLZSKLJ-SANMLTNESA-N
MW374.51 g/mol
LogP2.85
Rot. Bonds6

About 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine

1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine (PubChem CID 28922005) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine
PubChem CID28922005
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine
SMILESCOc1ccc([S@](=O)N2CCN(Cc3ccccc3)CC2)c(OC)c1C
InChIInChI=1S/C20H26N2O3S/c1-16-18(24-2)9-10-19(20(16)25-3)26(23)22-13-11-21(12-14-22)15-17-7-5-4-6-8-17/h4-10H,11-15H2,1-3H3/t26-/m0/s1
InChIKeyBBOUBXORLZSKLJ-SANMLTNESA-N
XLogP2.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine?
The IUPAC name of 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine (CID 28922005) is 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine is COc1ccc([S@](=O)N2CCN(Cc3ccccc3)CC2)c(OC)c1C.
What is the InChIKey of 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine?
The InChIKey is BBOUBXORLZSKLJ-SANMLTNESA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-16-18(24-2)9-10-19(20(16)25-3)26(23)22-13-11-21(12-14-22)15-17-7-5-4-6-8-17/h4-10H,11-15H2,1-3H3/t26-/m0/s1.
What are the key properties of 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine?
1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine has a molecular weight of 374.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine is sourced from PubChem (CID 28922005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).