1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene

C15H20N2O5S — CID 91802615

IUPAC1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene
SMILESC=C=CCOc1ccc(N(C(C(=O)NO)C(C)C)S(=O)O)cc1
InChIInChI=1S/C15H20N2O5S/c1-4-5-10-22-13-8-6-12(7-9-13)17(23(20)21)14(11(2)3)15(18)16-19/h5-9,11,14,19H,1,10H2,2-3H3,(H,16,18)(H,20,21)
InChIKeyXOQKDGUQUHWBLV-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.88
Rot. Bonds8

About 1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene

1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene (PubChem CID 91802615) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene.

Molecular Properties

Compound Name1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene
PubChem CID91802615
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene
SMILESC=C=CCOc1ccc(N(C(C(=O)NO)C(C)C)S(=O)O)cc1
InChIInChI=1S/C15H20N2O5S/c1-4-5-10-22-13-8-6-12(7-9-13)17(23(20)21)14(11(2)3)15(18)16-19/h5-9,11,14,19H,1,10H2,2-3H3,(H,16,18)(H,20,21)
InChIKeyXOQKDGUQUHWBLV-UHFFFAOYSA-N
XLogP1.88
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-buta-2,3-dienoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylbutanamide
CID 10132821
methyl (Z)-3-(4-buta-2,3-dienoxyphenyl)prop-2-enoate
CID 10105253
1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene
CID 91805779
3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid
CID 67110804
2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-hydroxy-3-methylbutanamide
CID 10222386
1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene
CID 91805778
2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide
CID 112501590
2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline
CID 91166713
2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride
CID 22644798
(2R)-2-[2-aminoethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 144510795
1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene
CID 175130510
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide
CID 132663564

Frequently Asked Questions

What is the IUPAC name of 1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene?
The IUPAC name of 1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene (CID 91802615) is 1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene.
What is the SMILES notation for 1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene?
The canonical SMILES for 1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene is C=C=CCOc1ccc(N(C(C(=O)NO)C(C)C)S(=O)O)cc1.
What is the InChIKey of 1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene?
The InChIKey is XOQKDGUQUHWBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-4-5-10-22-13-8-6-12(7-9-13)17(23(20)21)14(11(2)3)15(18)16-19/h5-9,11,14,19H,1,10H2,2-3H3,(H,16,18)(H,20,21).
What are the key properties of 1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene?
1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene has a molecular weight of 340.40 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-2,3-dienoxy-4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-sulfinoamino]benzene is sourced from PubChem (CID 91802615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).