1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine

C20H26N2O3S — CID 110412395

IUPAC1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
SMILESCOc1cccc(CCN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H26N2O3S/c1-25-20-9-5-8-18(16-20)10-11-21-12-14-22(15-13-21)26(23,24)17-19-6-3-2-4-7-19/h2-9,16H,10-15,17H2,1H3
InChIKeyVXBIRPULHZASLV-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.39
Rot. Bonds7

About 1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine

1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine (PubChem CID 110412395) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
PubChem CID110412395
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
SMILESCOc1cccc(CCN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H26N2O3S/c1-25-20-9-5-8-18(16-20)10-11-21-12-14-22(15-13-21)26(23,24)17-19-6-3-2-4-7-19/h2-9,16H,10-15,17H2,1H3
InChIKeyVXBIRPULHZASLV-UHFFFAOYSA-N
XLogP2.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzylsulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8694199
1-(3-methoxyphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 71954698
1-(2,4-dimethylphenyl)sulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412373
[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-phenylmethanone
CID 110602055
1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413546
1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane
CID 119963242
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
N-[2-(3-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 113108807
4-[2-(3-methoxyphenyl)ethyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108858
4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8658304
4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 55909086
N-[5-(methanesulfonamido)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methanesulfonamide
CID 118541883

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine (CID 110412395) is 1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine is COc1cccc(CCN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine?
The InChIKey is VXBIRPULHZASLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-25-20-9-5-8-18(16-20)10-11-21-12-14-22(15-13-21)26(23,24)17-19-6-3-2-4-7-19/h2-9,16H,10-15,17H2,1H3.
What are the key properties of 1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine?
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine has a molecular weight of 374.51 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 110412395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).