4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide

C21H30N2O5S — CID 54108312

IUPAC4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(CC)CC)CC2)cc1
InChIInChI=1S/C21H30N2O5S/c1-4-7-16-28-18-8-10-19(11-9-18)29(26,27)21(20(24)22-25)12-14-23(15-13-21)17(5-2)6-3/h8-11,17,25H,5-6,12-16H2,1-3H3,(H,22,24)
InChIKeyNFHOUQOTNHPMQD-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.39
Rot. Bonds8

About 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide

4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide (PubChem CID 54108312) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide
PubChem CID54108312
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(CC)CC)CC2)cc1
InChIInChI=1S/C21H30N2O5S/c1-4-7-16-28-18-8-10-19(11-9-18)29(26,27)21(20(24)22-25)12-14-23(15-13-21)17(5-2)6-3/h8-11,17,25H,5-6,12-16H2,1-3H3,(H,22,24)
InChIKeyNFHOUQOTNHPMQD-UHFFFAOYSA-N
XLogP2.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.39
H-Bond Donors ≤ 52
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

4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 23513886
1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
CID 11261471
methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate
CID 11214204
N-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(4-prop-2-ynoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 54140818
N-hydroxy-1-propan-2-yl-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 172866930
1-ethyl-N-hydroxy-4-[4-[4-(4-hydroxybutoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623126
N-hydroxy-1-methyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 11589972
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid
CID 87599818
N-hydroxy-1-(2-methoxyethyl)-4-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 142247511
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide?
The IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide (CID 54108312) is 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide.
What is the SMILES notation for 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide?
The canonical SMILES for 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide is CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(CC)CC)CC2)cc1.
What is the InChIKey of 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide?
The InChIKey is NFHOUQOTNHPMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-4-7-16-28-18-8-10-19(11-9-18)29(26,27)21(20(24)22-25)12-14-23(15-13-21)17(5-2)6-3/h8-11,17,25H,5-6,12-16H2,1-3H3,(H,22,24).
What are the key properties of 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide?
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide is sourced from PubChem (CID 54108312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).