2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide

C16H20N2O5S — CID 22633945

IUPAC2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide
SMILESCC#CCOc1ccc(S(=O)C(CCCC(N)=O)C(=O)NO)cc1
InChIInChI=1S/C16H20N2O5S/c1-2-3-11-23-12-7-9-13(10-8-12)24(22)14(16(20)18-21)5-4-6-15(17)19/h7-10,14,21H,4-6,11H2,1H3,(H2,17,19)(H,18,20)
InChIKeyMNHBZMCUSMORBA-UHFFFAOYSA-N
MW352.41 g/mol
LogP0.73
Rot. Bonds9

About 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide

2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide (PubChem CID 22633945) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide.

Molecular Properties

Compound Name2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide
PubChem CID22633945
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide
SMILESCC#CCOc1ccc(S(=O)C(CCCC(N)=O)C(=O)NO)cc1
InChIInChI=1S/C16H20N2O5S/c1-2-3-11-23-12-7-9-13(10-8-12)24(22)14(16(20)18-21)5-4-6-15(17)19/h7-10,14,21H,4-6,11H2,1H3,(H2,17,19)(H,18,20)
InChIKeyMNHBZMCUSMORBA-UHFFFAOYSA-N
XLogP0.73
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.73
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide
CID 11245081
N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide
CID 10209315
N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide
CID 10165989
2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide
CID 10300346
2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide
CID 10200222
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide
CID 87344530
2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-phenylacetamide
CID 10268288
N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide
CID 54071585
2-amino-3-(4-but-2-ynoxyphenyl)-N-methylpropanamide;hydrochloride
CID 118158118
methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate
CID 159617986
methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride
CID 67118244

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide?
The IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide (CID 22633945) is 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide.
What is the SMILES notation for 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide?
The canonical SMILES for 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide is CC#CCOc1ccc(S(=O)C(CCCC(N)=O)C(=O)NO)cc1.
What is the InChIKey of 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide?
The InChIKey is MNHBZMCUSMORBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-2-3-11-23-12-7-9-13(10-8-12)24(22)14(16(20)18-21)5-4-6-15(17)19/h7-10,14,21H,4-6,11H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide?
2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide has a molecular weight of 352.41 g/mol, XLogP of 0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide is sourced from PubChem (CID 22633945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).