4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide

C17H23ClN2O6S — CID 91250703

IUPAC4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide
SMILESO=C(C1COCCC1S(=O)(=O)N1CCC(c2cccc(Cl)c2)CC1)N(O)O
InChIInChI=1S/C17H23ClN2O6S/c18-14-3-1-2-13(10-14)12-4-7-19(8-5-12)27(24,25)16-6-9-26-11-15(16)17(21)20(22)23/h1-3,10,12,15-16,22-23H,4-9,11H2
InChIKeyJQJVOTKXDVZDOL-UHFFFAOYSA-N
MW418.90 g/mol
LogP1.86
Rot. Bonds4

About 4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide

4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide (PubChem CID 91250703) has the molecular formula C17H23ClN2O6S and a molecular weight of 418.90 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide
PubChem CID91250703
Molecular FormulaC17H23ClN2O6S
Molecular Weight418.90 g/mol
Exact Mass418.10
IUPAC Name4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide
SMILESO=C(C1COCCC1S(=O)(=O)N1CCC(c2cccc(Cl)c2)CC1)N(O)O
InChIInChI=1S/C17H23ClN2O6S/c18-14-3-1-2-13(10-14)12-4-7-19(8-5-12)27(24,25)16-6-9-26-11-15(16)17(21)20(22)23/h1-3,10,12,15-16,22-23H,4-9,11H2
InChIKeyJQJVOTKXDVZDOL-UHFFFAOYSA-N
XLogP1.86
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 51.86
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 4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide?
The IUPAC name of 4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide (CID 91250703) is 4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide is O=C(C1COCCC1S(=O)(=O)N1CCC(c2cccc(Cl)c2)CC1)N(O)O.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide?
The InChIKey is JQJVOTKXDVZDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O6S/c18-14-3-1-2-13(10-14)12-4-7-19(8-5-12)27(24,25)16-6-9-26-11-15(16)17(21)20(22)23/h1-3,10,12,15-16,22-23H,4-9,11H2.
What are the key properties of 4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide?
4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide has a molecular weight of 418.90 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperidin-1-yl]sulfonyl-N,N-dihydroxyoxane-3-carboxamide is sourced from PubChem (CID 91250703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).