5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one

C20H30N2O4S3 — CID 55406751

IUPAC5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCCC3CCSS3)CC2)cc1
InChIInChI=1S/C20H30N2O4S3/c1-2-26-17-7-9-19(10-8-17)29(24,25)22-14-12-21(13-15-22)20(23)6-4-3-5-18-11-16-27-28-18/h7-10,18H,2-6,11-16H2,1H3
InChIKeyXDMMAZGSTWEVQM-UHFFFAOYSA-N
MW458.67 g/mol
LogP3.63
Rot. Bonds9

About 5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one

5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one (PubChem CID 55406751) has the molecular formula C20H30N2O4S3 and a molecular weight of 458.67 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
PubChem CID55406751
Molecular FormulaC20H30N2O4S3
Molecular Weight458.67 g/mol
Exact Mass458.14
IUPAC Name5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCCC3CCSS3)CC2)cc1
InChIInChI=1S/C20H30N2O4S3/c1-2-26-17-7-9-19(10-8-17)29(24,25)22-14-12-21(13-15-22)20(23)6-4-3-5-18-11-16-27-28-18/h7-10,18H,2-6,11-16H2,1H3
InChIKeyXDMMAZGSTWEVQM-UHFFFAOYSA-N
XLogP3.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796761
3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704533
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
cyclobutyl-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2664075
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8623270
5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854604

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one (CID 55406751) is 5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCCC3CCSS3)CC2)cc1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The InChIKey is XDMMAZGSTWEVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S3/c1-2-26-17-7-9-19(10-8-17)29(24,25)22-14-12-21(13-15-22)20(23)6-4-3-5-18-11-16-27-28-18/h7-10,18H,2-6,11-16H2,1H3.
What are the key properties of 5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one has a molecular weight of 458.67 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 55406751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).