5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one

C21H32N2O3S3 — CID 24640317

IUPAC5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCCCC3CCSS3)CC2)c(C)c1
InChIInChI=1S/C21H32N2O3S3/c1-16-14-17(2)21(18(3)15-16)29(25,26)23-11-9-22(10-12-23)20(24)7-5-4-6-19-8-13-27-28-19/h14-15,19H,4-13H2,1-3H3
InChIKeyFNKAKGSATZFGFK-UHFFFAOYSA-N
MW456.70 g/mol
LogP4.16
Rot. Bonds7

About 5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one

5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one (PubChem CID 24640317) has the molecular formula C21H32N2O3S3 and a molecular weight of 456.70 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
PubChem CID24640317
Molecular FormulaC21H32N2O3S3
Molecular Weight456.70 g/mol
Exact Mass456.16
IUPAC Name5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCCCC3CCSS3)CC2)c(C)c1
InChIInChI=1S/C21H32N2O3S3/c1-16-14-17(2)21(18(3)15-16)29(25,26)23-11-9-22(10-12-23)20(24)7-5-4-6-19-8-13-27-28-19/h14-15,19H,4-13H2,1-3H3
InChIKeyFNKAKGSATZFGFK-UHFFFAOYSA-N
XLogP4.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.70
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817632
5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 55406751
5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one
CID 76901582
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2981929
5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one
CID 157423198
(3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 7921552
cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230282
5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 96556681
N,N-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 971390
N,4-dimethyl-N-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 24537457
2-phenoxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 71904260

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one (CID 24640317) is 5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one is Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCCCC3CCSS3)CC2)c(C)c1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The InChIKey is FNKAKGSATZFGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S3/c1-16-14-17(2)21(18(3)15-16)29(25,26)23-11-9-22(10-12-23)20(24)7-5-4-6-19-8-13-27-28-19/h14-15,19H,4-13H2,1-3H3.
What are the key properties of 5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one has a molecular weight of 456.70 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 24640317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).