4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C28H35FN4O6S — CID 46890765

IUPAC4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H35FN4O6S/c29-22-1-3-23(4-2-22)32-15-17-33(18-16-32)26(34)21-9-13-31(14-10-21)24-5-7-25(8-6-24)40(37,38)28(27(35)30-36)11-19-39-20-12-28/h1-8,21,36H,9-20H2,(H,30,35)
InChIKeyJKMQHCXIFJQOMJ-UHFFFAOYSA-N
MW574.68 g/mol
LogP2.22
Rot. Bonds6

About 4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 46890765) has the molecular formula C28H35FN4O6S and a molecular weight of 574.68 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID46890765
Molecular FormulaC28H35FN4O6S
Molecular Weight574.68 g/mol
Exact Mass574.23
IUPAC Name4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H35FN4O6S/c29-22-1-3-23(4-2-22)32-15-17-33(18-16-32)26(34)21-9-13-31(14-10-21)24-5-7-25(8-6-24)40(37,38)28(27(35)30-36)11-19-39-20-12-28/h1-8,21,36H,9-20H2,(H,30,35)
InChIKeyJKMQHCXIFJQOMJ-UHFFFAOYSA-N
XLogP2.22
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 46890765) is 4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is JKMQHCXIFJQOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O6S/c29-22-1-3-23(4-2-22)32-15-17-33(18-16-32)26(34)21-9-13-31(14-10-21)24-5-7-25(8-6-24)40(37,38)28(27(35)30-36)11-19-39-20-12-28/h1-8,21,36H,9-20H2,(H,30,35).
What are the key properties of 4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 574.68 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 46890765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).