1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride

C23H26BrClN2O5S — CID 11261471

IUPAC1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1.Cl
InChIInChI=1S/C23H25BrN2O5S.ClH/c1-2-3-16-31-20-8-10-21(11-9-20)32(29,30)23(22(27)25-28)12-14-26(15-13-23)17-18-4-6-19(24)7-5-18;/h4-11,28H,12-17H2,1H3,(H,25,27);1H
InChIKeyHEPOIQYENAEIBZ-UHFFFAOYSA-N
MW557.89 g/mol
LogP3.59
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride

1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride (PubChem CID 11261471) has the molecular formula C23H26BrClN2O5S and a molecular weight of 557.89 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
PubChem CID11261471
Molecular FormulaC23H26BrClN2O5S
Molecular Weight557.89 g/mol
Exact Mass556.04
IUPAC Name1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1.Cl
InChIInChI=1S/C23H25BrN2O5S.ClH/c1-2-3-16-31-20-8-10-21(11-9-20)32(29,30)23(22(27)25-28)12-14-26(15-13-23)17-18-4-6-19(24)7-5-18;/h4-11,28H,12-17H2,1H3,(H,25,27);1H
InChIKeyHEPOIQYENAEIBZ-UHFFFAOYSA-N
XLogP3.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.89
LogP ≤ 53.59
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

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
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)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
CID 141025503
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide
CID 54108312
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
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 11734162
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
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride (CID 11261471) is 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride is CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1.Cl.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride?
The InChIKey is HEPOIQYENAEIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O5S.ClH/c1-2-3-16-31-20-8-10-21(11-9-20)32(29,30)23(22(27)25-28)12-14-26(15-13-23)17-18-4-6-19(24)7-5-18;/h4-11,28H,12-17H2,1H3,(H,25,27);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride?
1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride has a molecular weight of 557.89 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 11261471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).