2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide

C20H21NO5S — CID 10200222

IUPAC2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide
SMILESCC#CCOc1ccc(S(=O)C(C(=O)NO)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C20H21NO5S/c1-3-5-14-26-17-10-12-18(13-11-17)27(24)19(20(22)21-23)15-6-8-16(9-7-15)25-4-2/h6-13,19,23H,4,14H2,1-2H3,(H,21,22)
InChIKeyTWPWZGGKGVCQNY-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.84
Rot. Bonds8

About 2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide

2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide (PubChem CID 10200222) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide.

Molecular Properties

Compound Name2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide
PubChem CID10200222
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide
SMILESCC#CCOc1ccc(S(=O)C(C(=O)NO)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C20H21NO5S/c1-3-5-14-26-17-10-12-18(13-11-17)27(24)19(20(22)21-23)15-6-8-16(9-7-15)25-4-2/h6-13,19,23H,4,14H2,1-2H3,(H,21,22)
InChIKeyTWPWZGGKGVCQNY-UHFFFAOYSA-N
XLogP2.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
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

2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide
CID 22633945
2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-phenylacetamide
CID 10268288
1-(4-but-2-ynoxyphenyl)propan-1-ol
CID 62311750
4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 50990949
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)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride
CID 67118244
(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine
CID 63367698
4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
(2R)-2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-(4-thiophen-2-ylphenyl)acetamide
CID 142651595
1-(4-ethoxyphenyl)pent-3-ynylhydrazine
CID 105290586

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide?
The IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide (CID 10200222) is 2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide.
What is the SMILES notation for 2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide?
The canonical SMILES for 2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide is CC#CCOc1ccc(S(=O)C(C(=O)NO)c2ccc(OCC)cc2)cc1.
What is the InChIKey of 2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide?
The InChIKey is TWPWZGGKGVCQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-5-14-26-17-10-12-18(13-11-17)27(24)19(20(22)21-23)15-6-8-16(9-7-15)25-4-2/h6-13,19,23H,4,14H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide?
2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide has a molecular weight of 387.46 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide is sourced from PubChem (CID 10200222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).