1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide

C20H21ClN2O6S — CID 45484025

IUPAC1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C20H21ClN2O6S/c1-14(24)23-12-10-20(11-13-23,19(25)22-26)30(27,28)18-8-6-17(7-9-18)29-16-4-2-15(21)3-5-16/h2-9,26H,10-13H2,1H3,(H,22,25)
InChIKeyOYNXBIHVQMLXIA-UHFFFAOYSA-N
MW452.92 g/mol
LogP2.79
Rot. Bonds5

About 1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide

1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide (PubChem CID 45484025) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is 1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
PubChem CID45484025
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Name1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C20H21ClN2O6S/c1-14(24)23-12-10-20(11-13-23,19(25)22-26)30(27,28)18-8-6-17(7-9-18)29-16-4-2-15(21)3-5-16/h2-9,26H,10-13H2,1H3,(H,22,25)
InChIKeyOYNXBIHVQMLXIA-UHFFFAOYSA-N
XLogP2.79
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 52.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of 1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide (CID 45484025) is 1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide?
The InChIKey is OYNXBIHVQMLXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c1-14(24)23-12-10-20(11-13-23,19(25)22-26)30(27,28)18-8-6-17(7-9-18)29-16-4-2-15(21)3-5-16/h2-9,26H,10-13H2,1H3,(H,22,25).
What are the key properties of 1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide?
1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 45484025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).