4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide

C22H24N2O6S2 — CID 23513795

IUPAC4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C22H24N2O6S2/c1-2-3-14-30-17-6-8-18(9-7-17)32(28,29)16-22(21(26)23-27)10-12-24(13-11-22)20(25)19-5-4-15-31-19/h4-9,15,27H,10-14,16H2,1H3,(H,23,26)
InChIKeyWPYFTDWGMAINBU-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.35
Rot. Bonds7

About 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide

4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide (PubChem CID 23513795) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
PubChem CID23513795
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Name4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C22H24N2O6S2/c1-2-3-14-30-17-6-8-18(9-7-17)32(28,29)16-22(21(26)23-27)10-12-24(13-11-22)20(25)19-5-4-15-31-19/h4-9,15,27H,10-14,16H2,1H3,(H,23,26)
InChIKeyWPYFTDWGMAINBU-UHFFFAOYSA-N
XLogP2.35
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide (CID 23513795) is 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide is CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is WPYFTDWGMAINBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-2-3-14-30-17-6-8-18(9-7-17)32(28,29)16-22(21(26)23-27)10-12-24(13-11-22)20(25)19-5-4-15-31-19/h4-9,15,27H,10-14,16H2,1H3,(H,23,26).
What are the key properties of 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?
4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 23513795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).