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

C21H29N3O5S — CID 23625454

IUPAC4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide
SMILESCC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C21H29N3O5S/c1-4-5-12-22-17-6-8-18(9-7-17)30(28,29)15-21(20(26)23-27)10-13-24(14-11-21)19(25)16(2)3/h6-9,16,22,27H,10-15H2,1-3H3,(H,23,26)
InChIKeyDYUKSKSACQYNBM-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.67
Rot. Bonds7

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

4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide (PubChem CID 23625454) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide
PubChem CID23625454
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide
SMILESCC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C21H29N3O5S/c1-4-5-12-22-17-6-8-18(9-7-17)30(28,29)15-21(20(26)23-27)10-13-24(14-11-21)19(25)16(2)3/h6-9,16,22,27H,10-15H2,1-3H3,(H,23,26)
InChIKeyDYUKSKSACQYNBM-UHFFFAOYSA-N
XLogP1.67
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.67
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'}

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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
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
4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl)-N-hydroxy-1-(2-methylbutanoyl)piperidine-4-carboxamide
CID 24860427
(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-methylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide (CID 23625454) is 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide is CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)C)CC2)cc1.
What is the InChIKey of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The InChIKey is DYUKSKSACQYNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-4-5-12-22-17-6-8-18(9-7-17)30(28,29)15-21(20(26)23-27)10-13-24(14-11-21)19(25)16(2)3/h6-9,16,22,27H,10-15H2,1-3H3,(H,23,26).
What are the key properties of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide?
4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylpropanoyl)piperidine-4-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 1.67, 7 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-methylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 23625454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).