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

C20H16N2O5S2 — CID 57240120

IUPAC2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]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)
InChIKeyABDKUNNHIFSHFC-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.13
Rot. Bonds5

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

2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine (PubChem CID 57240120) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine.

Molecular Properties

Compound Name2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine
PubChem CID57240120
Molecular FormulaC20H16N2O5S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]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)
InChIKeyABDKUNNHIFSHFC-UHFFFAOYSA-N
XLogP4.13
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-sulfinatoamino]phenoxathiine
CID 57240119
2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine
CID 57189998
2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine
CID 57017821
N-hydroxy-2-(phenoxathiin-2-ylsulfonylamino)-2-phenylacetamide
CID 23297849
3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine
CID 57155506
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
3-propan-2-ylphenoxathiine
CID 170963215
1-phenoxathiin-3-ylpropan-2-one
CID 170962593
2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923670
1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene
CID 91407807
N-hydroxy-2-methoxy-2-phenylacetamide
CID 14200442
(2R)-2-amino-N-(2-chloro-4-iodophenyl)-2-phenylacetamide
CID 61180487

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine?
The IUPAC name of 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine (CID 57240120) is 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine.
What is the SMILES notation for 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine?
The canonical SMILES for 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]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]-sulfinoamino]phenoxathiine?
The InChIKey is ABDKUNNHIFSHFC-UHFFFAOYSA-N. 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).
What are the key properties of 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine?
2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine has a molecular weight of 428.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine is sourced from PubChem (CID 57240120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).