[(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate

C26H39N3O7S — CID 87979284

IUPAC[(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate
SMILESCc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CCCC[C@H]3O)CC2)CC1
InChIInChI=1S/C26H39N3O7S/c1-19-6-2-3-7-21(19)20-10-14-29(15-11-20)37(34,35)18-26(24(31)27-33)12-16-28(17-13-26)25(32)36-23-9-5-4-8-22(23)30/h2-3,6-7,20,22-23,30,33H,4-5,8-18H2,1H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyJCWHSASAMUTOIR-DHIUTWEWSA-N
MW537.68 g/mol
LogP2.53
Rot. Bonds6

About [(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate

[(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 87979284) has the molecular formula C26H39N3O7S and a molecular weight of 537.68 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate
PubChem CID87979284
Molecular FormulaC26H39N3O7S
Molecular Weight537.68 g/mol
Exact Mass537.25
IUPAC Name[(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate
SMILESCc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CCCC[C@H]3O)CC2)CC1
InChIInChI=1S/C26H39N3O7S/c1-19-6-2-3-7-21(19)20-10-14-29(15-11-20)37(34,35)18-26(24(31)27-33)12-16-28(17-13-26)25(32)36-23-9-5-4-8-22(23)30/h2-3,6-7,20,22-23,30,33H,4-5,8-18H2,1H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyJCWHSASAMUTOIR-DHIUTWEWSA-N
XLogP2.53
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 52.53
H-Bond Donors ≤ 53
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 [(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of [(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate (CID 87979284) is [(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for [(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for [(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate is Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CCCC[C@H]3O)CC2)CC1.
What is the InChIKey of [(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is JCWHSASAMUTOIR-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H39N3O7S/c1-19-6-2-3-7-21(19)20-10-14-29(15-11-20)37(34,35)18-26(24(31)27-33)12-16-28(17-13-26)25(32)36-23-9-5-4-8-22(23)30/h2-3,6-7,20,22-23,30,33H,4-5,8-18H2,1H3,(H,27,31)/t22-,23-/m1/s1.
What are the key properties of [(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate?
[(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 537.68 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87979284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).