1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine

C20H24N3O5S- — CID 57023487

IUPAC1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine
SMILESO=C(CCC(NS(=O)[O-])Oc1ccc(N2CCNCC2)cc1)Oc1ccccc1
InChIInChI=1S/C20H25N3O5S/c24-20(28-17-4-2-1-3-5-17)11-10-19(22-29(25)26)27-18-8-6-16(7-9-18)23-14-12-21-13-15-23/h1-9,19,21-22H,10-15H2,(H,25,26)/p-1
InChIKeyXQUFRVNARXPWCW-UHFFFAOYSA-M
MW418.50 g/mol
LogP1.57
Rot. Bonds9

About 1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine

1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine (PubChem CID 57023487) has the molecular formula C20H24N3O5S- and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine.

Molecular Properties

Compound Name1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine
PubChem CID57023487
Molecular FormulaC20H24N3O5S-
Molecular Weight418.50 g/mol
Exact Mass418.14
IUPAC Name1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine
SMILESO=C(CCC(NS(=O)[O-])Oc1ccc(N2CCNCC2)cc1)Oc1ccccc1
InChIInChI=1S/C20H25N3O5S/c24-20(28-17-4-2-1-3-5-17)11-10-19(22-29(25)26)27-18-8-6-16(7-9-18)23-14-12-21-13-15-23/h1-9,19,21-22H,10-15H2,(H,25,26)/p-1
InChIKeyXQUFRVNARXPWCW-UHFFFAOYSA-M
XLogP1.57
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-piperazin-1-ylphenyl) butanoate
CID 123824502
1-(4-phenoxyphenyl)piperazine
CID 3017356
methyl 4-(4-piperazin-1-ylphenoxy)butanoate
CID 115410755
butanedioic acid;1-(4-methoxyphenyl)piperazine
CID 18545024
(4-piperazin-1-ylphenyl)methyl sulfite
CID 174510900
lithium [2-(sulfinatoamino)acetyl]oxybenzene
CID 165129219
2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid
CID 67655452
2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
CID 54057200
1-(2-hydroxyphenyl)-2-(4-piperazin-1-ylphenoxy)ethanone
CID 71617659
tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate
CID 71214243
diphenyl (2S)-2-formamidopentanedioate
CID 174477381
2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid
CID 67735891

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine?
The IUPAC name of 1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine (CID 57023487) is 1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine.
What is the SMILES notation for 1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine?
The canonical SMILES for 1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine is O=C(CCC(NS(=O)[O-])Oc1ccc(N2CCNCC2)cc1)Oc1ccccc1.
What is the InChIKey of 1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine?
The InChIKey is XQUFRVNARXPWCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N3O5S/c24-20(28-17-4-2-1-3-5-17)11-10-19(22-29(25)26)27-18-8-6-16(7-9-18)23-14-12-21-13-15-23/h1-9,19,21-22H,10-15H2,(H,25,26)/p-1.
What are the key properties of 1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine?
1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine has a molecular weight of 418.50 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-oxo-4-phenoxy-1-(sulfinatoamino)butoxy]phenyl]piperazine is sourced from PubChem (CID 57023487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).