benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate

C27H27FN2O7S — CID 21224284

IUPACbenzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
SMILESO=C(CC1(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCN(C(=O)OCc2ccccc2)CC1)NO
InChIInChI=1S/C27H27FN2O7S/c28-21-6-8-22(9-7-21)37-23-10-12-24(13-11-23)38(34,35)27(18-25(31)29-33)14-16-30(17-15-27)26(32)36-19-20-4-2-1-3-5-20/h1-13,33H,14-19H2,(H,29,31)
InChIKeyYHFMEAITCQTZLB-UHFFFAOYSA-N
MW542.59 g/mol
LogP4.46
Rot. Bonds8

About benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate

benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 21224284) has the molecular formula C27H27FN2O7S and a molecular weight of 542.59 g/mol. Its IUPAC name is benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID21224284
Molecular FormulaC27H27FN2O7S
Molecular Weight542.59 g/mol
Exact Mass542.15
IUPAC Namebenzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
SMILESO=C(CC1(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCN(C(=O)OCc2ccccc2)CC1)NO
InChIInChI=1S/C27H27FN2O7S/c28-21-6-8-22(9-7-21)37-23-10-12-24(13-11-23)38(34,35)27(18-25(31)29-33)14-16-30(17-15-27)26(32)36-19-20-4-2-1-3-5-20/h1-13,33H,14-19H2,(H,29,31)
InChIKeyYHFMEAITCQTZLB-UHFFFAOYSA-N
XLogP4.46
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.46
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'}

Analyze benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
CID 139746782
4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 86690059
benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 123454368
2-[4-[4-(4-fluoro-3-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 139932087
benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
CID 54007661
benzyl (3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carboxylate
CID 118209295
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate
CID 21224255
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 20787792
2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 139932122
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(4-fluorophenyl)-4-(2-oxopyrrolidin-3-yl)piperidine-1-carboxylate
CID 141232936

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate (CID 21224284) is benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate is O=C(CC1(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCN(C(=O)OCc2ccccc2)CC1)NO.
What is the InChIKey of benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is YHFMEAITCQTZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O7S/c28-21-6-8-22(9-7-21)37-23-10-12-24(13-11-23)38(34,35)27(18-25(31)29-33)14-16-30(17-15-27)26(32)36-19-20-4-2-1-3-5-20/h1-13,33H,14-19H2,(H,29,31).
What are the key properties of benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate?
benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 21224284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).