methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate

C20H28N2O5S — CID 4822452

IUPACmethyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C20H28N2O5S/c1-27-20(24)17-9-5-6-10-18(17)28(25,26)22-13-11-15(12-14-22)19(23)21-16-7-3-2-4-8-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,21,23)
InChIKeyLJHUZUIRIALEIY-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.32
Rot. Bonds5

About methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 4822452) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID4822452
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Namemethyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C20H28N2O5S/c1-27-20(24)17-9-5-6-10-18(17)28(25,26)22-13-11-15(12-14-22)19(23)21-16-7-3-2-4-8-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,21,23)
InChIKeyLJHUZUIRIALEIY-UHFFFAOYSA-N
XLogP2.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate (CID 4822452) is methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1.
What is the InChIKey of methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is LJHUZUIRIALEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-27-20(24)17-9-5-6-10-18(17)28(25,26)22-13-11-15(12-14-22)19(23)21-16-7-3-2-4-8-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,21,23).
What are the key properties of methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 408.52 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 4822452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).