[4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold

C15H23AuN3O2S3-2 — CID 58131487

IUPAC[4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold
SMILESCN(C)c1ccc(S(=O)(=O)CCN2CCN(C([S-])[S-])CC2)cc1.[Au]
InChIInChI=1S/C15H25N3O2S3.Au/c1-16(2)13-3-5-14(6-4-13)23(19,20)12-11-17-7-9-18(10-8-17)15(21)22;/h3-6,15,21-22H,7-12H2,1-2H3;/p-2
InChIKeyRJQVXGHZRWGZOX-UHFFFAOYSA-L
MW570.54 g/mol
LogP0.52
Rot. Bonds6

About [4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold

[4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold (PubChem CID 58131487) has the molecular formula C15H23AuN3O2S3-2 and a molecular weight of 570.54 g/mol. Its IUPAC name is [4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold.

Molecular Properties

Compound Name[4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold
PubChem CID58131487
Molecular FormulaC15H23AuN3O2S3-2
Molecular Weight570.54 g/mol
Exact Mass570.06
IUPAC Name[4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold
SMILESCN(C)c1ccc(S(=O)(=O)CCN2CCN(C([S-])[S-])CC2)cc1.[Au]
InChIInChI=1S/C15H25N3O2S3.Au/c1-16(2)13-3-5-14(6-4-13)23(19,20)12-11-17-7-9-18(10-8-17)15(21)22;/h3-6,15,21-22H,7-12H2,1-2H3;/p-2
InChIKeyRJQVXGHZRWGZOX-UHFFFAOYSA-L
XLogP0.52
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 154455916
4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077
1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine
CID 75503049
2-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-N-methylethanamine
CID 143882421
1-[2-(4-methylphenyl)sulfonylethyl]-4-(trifluoromethyl)piperidine
CID 2822183
[4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold
CID 58131247
[4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold
CID 58131625
[4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold
CID 58131458
1-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]ethanone
CID 82165517
1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane
CID 43162521
1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 37384440

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold?
The IUPAC name of [4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold (CID 58131487) is [4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold.
What is the SMILES notation for [4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold?
The canonical SMILES for [4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold is CN(C)c1ccc(S(=O)(=O)CCN2CCN(C([S-])[S-])CC2)cc1.[Au].
What is the InChIKey of [4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold?
The InChIKey is RJQVXGHZRWGZOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H25N3O2S3.Au/c1-16(2)13-3-5-14(6-4-13)23(19,20)12-11-17-7-9-18(10-8-17)15(21)22;/h3-6,15,21-22H,7-12H2,1-2H3;/p-2.
What are the key properties of [4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold?
[4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold has a molecular weight of 570.54 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(dimethylamino)phenyl]sulfonylethyl]piperazin-1-yl]methanedithiolate;gold is sourced from PubChem (CID 58131487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).