2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide

C28H34N4O5S2 — CID 56968591

IUPAC2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILESO=S(=O)(Cc1ccccc1)N1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1
InChIInChI=1S/C28H34N4O5S2/c33-38(34,24-25-8-3-1-4-9-25)30-17-14-29(15-18-30)16-19-31-20-21-32(39(31,35)36)23-26-10-7-13-28(22-26)37-27-11-5-2-6-12-27/h1-13,22H,14-21,23-24H2
InChIKeyXRGZPCGYDSVYOK-UHFFFAOYSA-N
MW570.74 g/mol
LogP2.99
Rot. Bonds10

About 2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide

2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 56968591) has the molecular formula C28H34N4O5S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID56968591
Molecular FormulaC28H34N4O5S2
Molecular Weight570.74 g/mol
Exact Mass570.20
IUPAC Name2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILESO=S(=O)(Cc1ccccc1)N1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1
InChIInChI=1S/C28H34N4O5S2/c33-38(34,24-25-8-3-1-4-9-25)30-17-14-29(15-18-30)16-19-31-20-21-32(39(31,35)36)23-26-10-7-13-28(22-26)37-27-11-5-2-6-12-27/h1-13,22H,14-21,23-24H2
InChIKeyXRGZPCGYDSVYOK-UHFFFAOYSA-N
XLogP2.99
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.74
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride
CID 56969021
1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid
CID 56968359
2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate
CID 56968148
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412395
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
CID 71699058
2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone
CID 11247936
1-benzylsulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8694199
1-benzylsulfonyl-4-(2-imidazol-1-ylethyl)piperazine
CID 90533564
1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413546
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of 2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide (CID 56968591) is 2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for 2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide is O=S(=O)(Cc1ccccc1)N1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1.
What is the InChIKey of 2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is XRGZPCGYDSVYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S2/c33-38(34,24-25-8-3-1-4-9-25)30-17-14-29(15-18-30)16-19-31-20-21-32(39(31,35)36)23-26-10-7-13-28(22-26)37-27-11-5-2-6-12-27/h1-13,22H,14-21,23-24H2.
What are the key properties of 2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 570.74 g/mol, XLogP of 2.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 56968591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).