oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate

C24H35N3O7S — CID 11627611

IUPACoxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
SMILESO=C(OC1CCOCC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1
InChIInChI=1S/C24H35N3O7S/c28-22(25-30)24(10-14-26(15-11-24)23(29)34-21-8-16-33-17-9-21)18-35(31,32)27-12-6-20(7-13-27)19-4-2-1-3-5-19/h1-5,20-21,30H,6-18H2,(H,25,28)
InChIKeyNJTZNGVMMFDEJE-UHFFFAOYSA-N
MW509.63 g/mol
LogP2.10
Rot. Bonds6

About oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate

oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 11627611) has the molecular formula C24H35N3O7S and a molecular weight of 509.63 g/mol. Its IUPAC name is oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID11627611
Molecular FormulaC24H35N3O7S
Molecular Weight509.63 g/mol
Exact Mass509.22
IUPAC Nameoxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
SMILESO=C(OC1CCOCC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1
InChIInChI=1S/C24H35N3O7S/c28-22(25-30)24(10-14-26(15-11-24)23(29)34-21-8-16-33-17-9-21)18-35(31,32)27-12-6-20(7-13-27)19-4-2-1-3-5-19/h1-5,20-21,30H,6-18H2,(H,25,28)
InChIKeyNJTZNGVMMFDEJE-UHFFFAOYSA-N
XLogP2.10
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate (CID 11627611) is oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate is O=C(OC1CCOCC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1.
What is the InChIKey of oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is NJTZNGVMMFDEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O7S/c28-22(25-30)24(10-14-26(15-11-24)23(29)34-21-8-16-33-17-9-21)18-35(31,32)27-12-6-20(7-13-27)19-4-2-1-3-5-19/h1-5,20-21,30H,6-18H2,(H,25,28).
What are the key properties of oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11627611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).