methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate

C25H28N2O7S — CID 11214204

IUPACmethyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(C(=O)OC)cc3)CC2)cc1
InChIInChI=1S/C25H28N2O7S/c1-3-4-17-34-21-9-11-22(12-10-21)35(31,32)25(24(29)26-30)13-15-27(16-14-25)18-19-5-7-20(8-6-19)23(28)33-2/h5-12,30H,13-18H2,1-2H3,(H,26,29)
InChIKeyIYVCKUKIYDRRAJ-UHFFFAOYSA-N
MW500.57 g/mol
LogP2.19
Rot. Bonds8

About methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate

methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate (PubChem CID 11214204) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate
PubChem CID11214204
Molecular FormulaC25H28N2O7S
Molecular Weight500.57 g/mol
Exact Mass500.16
IUPAC Namemethyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(C(=O)OC)cc3)CC2)cc1
InChIInChI=1S/C25H28N2O7S/c1-3-4-17-34-21-9-11-22(12-10-21)35(31,32)25(24(29)26-30)13-15-27(16-14-25)18-19-5-7-20(8-6-19)23(28)33-2/h5-12,30H,13-18H2,1-2H3,(H,26,29)
InChIKeyIYVCKUKIYDRRAJ-UHFFFAOYSA-N
XLogP2.19
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
CID 11261471
N-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(4-prop-2-ynoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 54140818
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 23513886
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide
CID 54108312
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 11734162
1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
CID 141025503
1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine
CID 68882366
1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 11399167
amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 68885460
1-ethyl-N-hydroxy-4-[4-[4-(4-hydroxybutoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623126
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
CID 22485255
1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride
CID 23513896

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate (CID 11214204) is methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate is CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(C(=O)OC)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is IYVCKUKIYDRRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-3-4-17-34-21-9-11-22(12-10-21)35(31,32)25(24(29)26-30)13-15-27(16-14-25)18-19-5-7-20(8-6-19)23(28)33-2/h5-12,30H,13-18H2,1-2H3,(H,26,29).
What are the key properties of methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 500.57 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 11214204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).