1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine

C26H30N2O4S — CID 4647369

IUPAC1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C26H30N2O4S/c1-31-26-18-24(12-13-25(26)32-20-22-8-4-2-5-9-22)19-27-14-16-28(17-15-27)33(29,30)21-23-10-6-3-7-11-23/h2-13,18H,14-17,19-21H2,1H3
InChIKeyBUYZDHKXHGFMHW-UHFFFAOYSA-N
MW466.60 g/mol
LogP3.92
Rot. Bonds9

About 1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine

1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine (PubChem CID 4647369) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
PubChem CID4647369
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C26H30N2O4S/c1-31-26-18-24(12-13-25(26)32-20-22-8-4-2-5-9-22)19-27-14-16-28(17-15-27)33(29,30)21-23-10-6-3-7-11-23/h2-13,18H,14-17,19-21H2,1H3
InChIKeyBUYZDHKXHGFMHW-UHFFFAOYSA-N
XLogP3.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2901057
1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine
CID 110399335
1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine
CID 770674
1-(2-ethoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 2846107
furan-2-yl-[4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 23793021
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-piperidin-1-ylpiperidine
CID 1375678

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine (CID 4647369) is 1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine is COc1cc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine?
The InChIKey is BUYZDHKXHGFMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-31-26-18-24(12-13-25(26)32-20-22-8-4-2-5-9-22)19-27-14-16-28(17-15-27)33(29,30)21-23-10-6-3-7-11-23/h2-13,18H,14-17,19-21H2,1H3.
What are the key properties of 1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine?
1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine has a molecular weight of 466.60 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 4647369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).