4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide

C22H31N3O5S — CID 24860427

IUPAC4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide
SMILESCC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)CC)CC2)cc1
InChIInChI=1S/C22H31N3O5S/c1-4-6-13-23-18-7-9-19(10-8-18)31(29,30)16-22(21(27)24-28)11-14-25(15-12-22)20(26)17(3)5-2/h7-10,17,23,28H,5,11-16H2,1-3H3,(H,24,27)
InChIKeyCBEZXYHTYKUDTE-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.06
Rot. Bonds8

About 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide

4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide (PubChem CID 24860427) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide
PubChem CID24860427
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide
SMILESCC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)CC)CC2)cc1
InChIInChI=1S/C22H31N3O5S/c1-4-6-13-23-18-7-9-19(10-8-18)31(29,30)16-22(21(27)24-28)11-14-25(15-12-22)20(26)17(3)5-2/h7-10,17,23,28H,5,11-16H2,1-3H3,(H,24,27)
InChIKeyCBEZXYHTYKUDTE-UHFFFAOYSA-N
XLogP2.06
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-({[4-(but-2-YN-1-ylamino)phenyl]sulfonyl}methyl)-4-[(hydroxyamino)carbonyl]piperidine-1-carboxylate
CID 24768528
4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl)-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide
CID 24860425
4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl)-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 23625454
Tert-butyl 4-[({4-[but-2-yn-1-yl(methyl)amino]benzene}sulfonyl)methyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 24860420
Tert-butyl 4-[({4-[(4-hydroxybut-2-yn-1-yl)amino]benzene}sulfonyl)methyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 24860421
4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl)-N-hydroxypiperidine-4-carboxamide
CID 24860422
4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl)-N-hydroxy-1-(propane-2-sulfonyl)piperidine-4-carboxamide
CID 24860423
4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl)-N-hydroxy-1-[(2-methylphenyl)carbonyl]piperidine-4-carboxamide
CID 24860426
(3S)-4-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 24860428
N-hydroxy-1-(2-methoxyethyl)-4-(4-(4-(phenylcarbamoyl)piperidin-1-yl)phenylsulfonyl)piperidine-4-carboxamide
CID 20735209
4-(4-Methyl-piperidin-1-yl)-N-(4-sulfamoyl-phenyl)-butyramide
CID 44391859
Ethyl 3-((4-(but-2-ynylamino)phenylsulfonyl)methyl)-3-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 44442318

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide?
The IUPAC name of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide (CID 24860427) is 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide is CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)CC)CC2)cc1.
What is the InChIKey of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide?
The InChIKey is CBEZXYHTYKUDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-4-6-13-23-18-7-9-19(10-8-18)31(29,30)16-22(21(27)24-28)11-14-25(15-12-22)20(26)17(3)5-2/h7-10,17,23,28H,5,11-16H2,1-3H3,(H,24,27).
What are the key properties of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide?
4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 24860427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).