3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide

C27H32N2O7S — CID 23655078

IUPAC3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccc(COCC)cc3)C2)cc1
InChIInChI=1S/C27H32N2O7S/c1-3-5-17-36-23-11-13-24(14-12-23)37(33,34)20-27(26(31)28-32)15-6-16-29(19-27)25(30)22-9-7-21(8-10-22)18-35-4-2/h7-14,32H,4,6,15-20H2,1-2H3,(H,28,31)
InChIKeyOAXXNDPRBWJXOJ-UHFFFAOYSA-N
MW528.63 g/mol
LogP2.83
Rot. Bonds10

About 3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide

3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide (PubChem CID 23655078) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is 3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide
PubChem CID23655078
Molecular FormulaC27H32N2O7S
Molecular Weight528.63 g/mol
Exact Mass528.19
IUPAC Name3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccc(COCC)cc3)C2)cc1
InChIInChI=1S/C27H32N2O7S/c1-3-5-17-36-23-11-13-24(14-12-23)37(33,34)20-27(26(31)28-32)15-6-16-29(19-27)25(30)22-9-7-21(8-10-22)18-35-4-2/h7-14,32H,4,6,15-20H2,1-2H3,(H,28,31)
InChIKeyOAXXNDPRBWJXOJ-UHFFFAOYSA-N
XLogP2.83
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 52.83
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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Related Compounds

1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride
CID 23513896
2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid
CID 87599818
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 23513886
[4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid
CID 18686349
methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate
CID 11214204
1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
CID 11261471
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
CID 63134440
[4-(ethoxymethyl)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 139459884
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 22644873
4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 110884966
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560

Frequently Asked Questions

What is the IUPAC name of 3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide?
The IUPAC name of 3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide (CID 23655078) is 3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for 3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide?
The canonical SMILES for 3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide is CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccc(COCC)cc3)C2)cc1.
What is the InChIKey of 3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide?
The InChIKey is OAXXNDPRBWJXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-3-5-17-36-23-11-13-24(14-12-23)37(33,34)20-27(26(31)28-32)15-6-16-29(19-27)25(30)22-9-7-21(8-10-22)18-35-4-2/h7-14,32H,4,6,15-20H2,1-2H3,(H,28,31).
What are the key properties of 3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide?
3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 23655078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).