N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)

C20H27I4N3O6S — CID 145425323

IUPACN-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)
SMILESC=C.CN(C)C1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CS(=O)(=O)C1.II.II
InChIInChI=1S/C18H23N3O6S.C2H4.2I2/c1-21(2)18(11-28(26,27)12-18)15(17(24)20-25)19-16(23)14-8-6-13(7-9-14)5-3-4-10-22;3*1-2/h6-9,15,22,25H,4,10-12H2,1-2H3,(H,19,23)(H,20,24);1-2H2;;
InChIKeyRULMCAUWNGASPX-UHFFFAOYSA-N
MW945.13 g/mol
LogP3.10
Rot. Bonds6

About N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)

N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine) (PubChem CID 145425323) has the molecular formula C20H27I4N3O6S and a molecular weight of 945.13 g/mol. Its IUPAC name is N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine).

Molecular Properties

Compound NameN-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)
PubChem CID145425323
Molecular FormulaC20H27I4N3O6S
Molecular Weight945.13 g/mol
Exact Mass944.78
IUPAC NameN-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)
SMILESC=C.CN(C)C1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CS(=O)(=O)C1.II.II
InChIInChI=1S/C18H23N3O6S.C2H4.2I2/c1-21(2)18(11-28(26,27)12-18)15(17(24)20-25)19-16(23)14-8-6-13(7-9-14)5-3-4-10-22;3*1-2/h6-9,15,22,25H,4,10-12H2,1-2H3,(H,19,23)(H,20,24);1-2H2;;
InChIKeyRULMCAUWNGASPX-UHFFFAOYSA-N
XLogP3.10
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500945.13
LogP ≤ 53.10
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
ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide
CID 145425302
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-(1-cyclopropylbutan-2-yl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 63995979
[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449994
[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449993
N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide
CID 145425334
N-cyclobutyl-4-(4-hydroxybut-1-ynyl)benzamide
CID 62414049
N-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-N',2-dimethylpropanediamide
CID 130207864
4-(4-hydroxybut-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63228058
4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54922298

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)?
The IUPAC name of 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) is N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine).
What is the SMILES notation for N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)?
The canonical SMILES for N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine) is C=C.CN(C)C1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CS(=O)(=O)C1.II.II.
What is the InChIKey of N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)?
The InChIKey is RULMCAUWNGASPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S.C2H4.2I2/c1-21(2)18(11-28(26,27)12-18)15(17(24)20-25)19-16(23)14-8-6-13(7-9-14)5-3-4-10-22;3*1-2/h6-9,15,22,25H,4,10-12H2,1-2H3,(H,19,23)(H,20,24);1-2H2;;.
What are the key properties of N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)?
N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine) has a molecular weight of 945.13 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine) is sourced from PubChem (CID 145425323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).