tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride

C23H29ClN2O7S — CID 11598734

IUPACtert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C23H28N2O7S.ClH/c1-22(2,3)32-21(27)25-15-13-23(14-16-25,20(26)24-28)33(29,30)19-11-9-18(10-12-19)31-17-7-5-4-6-8-17;/h4-12,28H,13-16H2,1-3H3,(H,24,26);1H
InChIKeySFHFYGWDJMCVNF-UHFFFAOYSA-N
MW513.01 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride

tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride (PubChem CID 11598734) has the molecular formula C23H29ClN2O7S and a molecular weight of 513.01 g/mol. Its IUPAC name is tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
PubChem CID11598734
Molecular FormulaC23H29ClN2O7S
Molecular Weight513.01 g/mol
Exact Mass512.14
IUPAC Nametert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C23H28N2O7S.ClH/c1-22(2,3)32-21(27)25-15-13-23(14-16-25,20(26)24-28)33(29,30)19-11-9-18(10-12-19)31-17-7-5-4-6-8-17;/h4-12,28H,13-16H2,1-3H3,(H,24,26);1H
InChIKeySFHFYGWDJMCVNF-UHFFFAOYSA-N
XLogP3.95
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.01
LogP ≤ 53.95
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'}

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Related Compounds

tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
CID 22985992
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
CID 22985962
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
1-carbamothioyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 142028448
N-hydroxy-1-propan-2-yl-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 172866930
4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 86690059
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
CID 22485255
1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate
CID 46939852
4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride
CID 131723836
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
tert-butyl 4-(methylcarbamoyl)-4-phenoxypiperidine-1-carboxylate
CID 118515441

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride (CID 11598734) is tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1.Cl.
What is the InChIKey of tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride?
The InChIKey is SFHFYGWDJMCVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7S.ClH/c1-22(2,3)32-21(27)25-15-13-23(14-16-25,20(26)24-28)33(29,30)19-11-9-18(10-12-19)31-17-7-5-4-6-8-17;/h4-12,28H,13-16H2,1-3H3,(H,24,26);1H.
What are the key properties of tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride?
tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride has a molecular weight of 513.01 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 11598734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).