tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate

C23H28N2O7S — CID 22985992

IUPACtert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C23H28N2O7S/c1-22(2,3)32-21(27)25-14-12-23(13-15-25,20(26)24-28)33(29,30)19-11-7-10-18(16-19)31-17-8-5-4-6-9-17/h4-11,16,28H,12-15H2,1-3H3,(H,24,26)
InChIKeyUZLJHVBFFGRBQT-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate

tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate (PubChem CID 22985992) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
PubChem CID22985992
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Nametert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C23H28N2O7S/c1-22(2,3)32-21(27)25-14-12-23(13-15-25,20(26)24-28)33(29,30)19-11-7-10-18(16-19)31-17-8-5-4-6-9-17/h4-11,16,28H,12-15H2,1-3H3,(H,24,26)
InChIKeyUZLJHVBFFGRBQT-UHFFFAOYSA-N
XLogP3.53
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.53
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-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734
1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
CID 22985962
N-hydroxy-1,3-dimethyl-5-(3-phenoxyphenyl)sulfonyl-1,3-diazinane-5-carboxamide
CID 22985853
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
CID 59966526
4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid
CID 118179857
tert-butyl 4-(methylcarbamoyl)-4-phenoxypiperidine-1-carboxylate
CID 118515441
3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22452127
1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate
CID 46939852
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990
1-carbamothioyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 142028448

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate (CID 22985992) is tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate?
The InChIKey is UZLJHVBFFGRBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-22(2,3)32-21(27)25-14-12-23(13-15-25,20(26)24-28)33(29,30)19-11-7-10-18(16-19)31-17-8-5-4-6-9-17/h4-11,16,28H,12-15H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate?
tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 3.53, 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-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 22985992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).