4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide

C23H27N3O5S — CID 22626996

IUPAC4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-2-3-16-31-20-4-6-21(7-5-20)32(29,30)18-23(22(27)25-28)10-14-26(15-11-23)17-19-8-12-24-13-9-19/h4-9,12-13,28H,10-11,14-18H2,1H3,(H,25,27)
InChIKeyXIQNNSMTTLQUTR-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.05
Rot. Bonds8

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

4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide (PubChem CID 22626996) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
PubChem CID22626996
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-2-3-16-31-20-4-6-21(7-5-20)32(29,30)18-23(22(27)25-28)10-14-26(15-11-23)17-19-8-12-24-13-9-19/h4-9,12-13,28H,10-11,14-18H2,1H3,(H,25,27)
InChIKeyXIQNNSMTTLQUTR-UHFFFAOYSA-N
XLogP2.05
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.05
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-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide (CID 22626996) is 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide is CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
The InChIKey is XIQNNSMTTLQUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-3-16-31-20-4-6-21(7-5-20)32(29,30)18-23(22(27)25-28)10-14-26(15-11-23)17-19-8-12-24-13-9-19/h4-9,12-13,28H,10-11,14-18H2,1H3,(H,25,27).
What are the key properties of 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxy-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 2.05, 8 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-(pyridin-4-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 22626996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).