2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine

C22H20N2O5S2 — CID 57189998

IUPAC2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine
SMILESO=C(NO)C(CCc1ccccc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)O
InChIInChI=1S/C22H20N2O5S2/c25-22(23-26)17(12-10-15-6-2-1-3-7-15)24(31(27)28)16-11-13-19-21(14-16)30-20-9-5-4-8-18(20)29-19/h1-9,11,13-14,17,26H,10,12H2,(H,23,25)(H,27,28)
InChIKeyQEYOFNUICIOBGQ-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.39
Rot. Bonds7

About 2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine

2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine (PubChem CID 57189998) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine.

Molecular Properties

Compound Name2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine
PubChem CID57189998
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Name2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine
SMILESO=C(NO)C(CCc1ccccc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)O
InChIInChI=1S/C22H20N2O5S2/c25-22(23-26)17(12-10-15-6-2-1-3-7-15)24(31(27)28)16-11-13-19-21(14-16)30-20-9-5-4-8-18(20)29-19/h1-9,11,13-14,17,26H,10,12H2,(H,23,25)(H,27,28)
InChIKeyQEYOFNUICIOBGQ-UHFFFAOYSA-N
XLogP4.39
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.39
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]-sulfinoamino]phenoxathiine
CID 57240120
3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid
CID 57138689
2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine
CID 57017821
2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine
CID 57143804
2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine
CID 57240119
(2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid
CID 15487605
3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine
CID 57155506
N,2-dihydroxy-4-phenylbutanamide
CID 11458241
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
5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid
CID 56974955
1-phenoxathiin-3-ylpropan-2-one
CID 170962593
2-(2-phenylethyl)propanedioate
CID 21465102

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine?
The IUPAC name of 2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine (CID 57189998) is 2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine.
What is the SMILES notation for 2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine?
The canonical SMILES for 2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine is O=C(NO)C(CCc1ccccc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)O.
What is the InChIKey of 2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine?
The InChIKey is QEYOFNUICIOBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c25-22(23-26)17(12-10-15-6-2-1-3-7-15)24(31(27)28)16-11-13-19-21(14-16)30-20-9-5-4-8-18(20)29-19/h1-9,11,13-14,17,26H,10,12H2,(H,23,25)(H,27,28).
What are the key properties of 2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine?
2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine has a molecular weight of 456.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine is sourced from PubChem (CID 57189998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).