ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide

C20H27IN2O7S — CID 145425302

IUPACethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide
SMILESC=C.CCOC1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CS(=O)(=O)C1.I
InChIInChI=1S/C18H22N2O7S.C2H4.HI/c1-2-27-18(11-28(25,26)12-18)15(17(23)20-24)19-16(22)14-8-6-13(7-9-14)5-3-4-10-21;1-2;/h6-9,15,21,24H,2,4,10-12H2,1H3,(H,19,22)(H,20,23);1-2H2;1H
InChIKeyIXCYOZWCHVHAJY-UHFFFAOYSA-N
MW566.41 g/mol
LogP0.65
Rot. Bonds7

About ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide

ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide (PubChem CID 145425302) has the molecular formula C20H27IN2O7S and a molecular weight of 566.41 g/mol. Its IUPAC name is ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide.

Molecular Properties

Compound Nameethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide
PubChem CID145425302
Molecular FormulaC20H27IN2O7S
Molecular Weight566.41 g/mol
Exact Mass566.06
IUPAC Nameethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide
SMILESC=C.CCOC1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CS(=O)(=O)C1.I
InChIInChI=1S/C18H22N2O7S.C2H4.HI/c1-2-27-18(11-28(25,26)12-18)15(17(23)20-24)19-16(22)14-8-6-13(7-9-14)5-3-4-10-21;1-2;/h6-9,15,21,24H,2,4,10-12H2,1H3,(H,19,22)(H,20,23);1-2H2;1H
InChIKeyIXCYOZWCHVHAJY-UHFFFAOYSA-N
XLogP0.65
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.41
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 145425362
CID 145425362
N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)
CID 145425323
N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene
CID 145425431
methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate
CID 145425329
N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide
CID 145425334
[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449993
[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449994
ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 60816874
N-(1-cyclopropylbutan-2-yl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 63995979
4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54922298
methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate
CID 145425345
N-(3-amino-3-oxopropyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 60815623

Frequently Asked Questions

What is the IUPAC name of ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide?
The IUPAC name of ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide (CID 145425302) is ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide.
What is the SMILES notation for ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide?
The canonical SMILES for ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide is C=C.CCOC1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CS(=O)(=O)C1.I.
What is the InChIKey of ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide?
The InChIKey is IXCYOZWCHVHAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7S.C2H4.HI/c1-2-27-18(11-28(25,26)12-18)15(17(23)20-24)19-16(22)14-8-6-13(7-9-14)5-3-4-10-21;1-2;/h6-9,15,21,24H,2,4,10-12H2,1H3,(H,19,22)(H,20,23);1-2H2;1H.
What are the key properties of ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide?
ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide has a molecular weight of 566.41 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide is sourced from PubChem (CID 145425302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).