2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine

C20H15N2O5S2- — CID 57240119

IUPAC2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine
SMILESO=C(NO)C(c1ccccc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)[O-]
InChIInChI=1S/C20H16N2O5S2/c23-20(21-24)19(13-6-2-1-3-7-13)22(29(25)26)14-10-11-16-18(12-14)28-17-9-5-4-8-15(17)27-16/h1-12,19,24H,(H,21,23)(H,25,26)/p-1
InChIKeyABDKUNNHIFSHFC-UHFFFAOYSA-M
MW427.48 g/mol
LogP3.79
Rot. Bonds5

About 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine

2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine (PubChem CID 57240119) has the molecular formula C20H15N2O5S2- and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine.

Molecular Properties

Compound Name2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine
PubChem CID57240119
Molecular FormulaC20H15N2O5S2-
Molecular Weight427.48 g/mol
Exact Mass427.04
IUPAC Name2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine
SMILESO=C(NO)C(c1ccccc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)[O-]
InChIInChI=1S/C20H16N2O5S2/c23-20(21-24)19(13-6-2-1-3-7-13)22(29(25)26)14-10-11-16-18(12-14)28-17-9-5-4-8-15(17)27-16/h1-12,19,24H,(H,21,23)(H,25,26)/p-1
InChIKeyABDKUNNHIFSHFC-UHFFFAOYSA-M
XLogP3.79
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine
CID 57240120
2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine
CID 57017821
2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine
CID 57189998
3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine
CID 57155506
3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid
CID 57138689
6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10691601
2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran
CID 57205188
2-hydroxyphenoxathiine-1-carboxylic acid
CID 66774448
3-propan-2-ylphenoxathiine
CID 170963215
N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine
CID 3009179
methyl phenoxathiine-2-carboximidate
CID 71431493
1-phenoxathiin-3-ylpropan-2-one
CID 170962593

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine?
The IUPAC name of 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine (CID 57240119) is 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine.
What is the SMILES notation for 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine?
The canonical SMILES for 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine is O=C(NO)C(c1ccccc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)[O-].
What is the InChIKey of 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine?
The InChIKey is ABDKUNNHIFSHFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N2O5S2/c23-20(21-24)19(13-6-2-1-3-7-13)22(29(25)26)14-10-11-16-18(12-14)28-17-9-5-4-8-15(17)27-16/h1-12,19,24H,(H,21,23)(H,25,26)/p-1.
What are the key properties of 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine?
2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine has a molecular weight of 427.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine is sourced from PubChem (CID 57240119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).