ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate

C18H24ClNO5S — CID 70801895

IUPACethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)CC1CC(=O)CC(C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO5S/c1-4-25-18(22)12(2)9-15-11-16(21)10-13(3)20(15)26(23,24)17-7-5-14(19)6-8-17/h5-8,12-13,15H,4,9-11H2,1-3H3
InChIKeyDUQIOJWBOZJRRL-UHFFFAOYSA-N
MW401.91 g/mol
LogP3.04
Rot. Bonds6

About ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate

ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate (PubChem CID 70801895) has the molecular formula C18H24ClNO5S and a molecular weight of 401.91 g/mol. Its IUPAC name is ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate
PubChem CID70801895
Molecular FormulaC18H24ClNO5S
Molecular Weight401.91 g/mol
Exact Mass401.11
IUPAC Nameethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)CC1CC(=O)CC(C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO5S/c1-4-25-18(22)12(2)9-15-11-16(21)10-13(3)20(15)26(23,24)17-7-5-14(19)6-8-17/h5-8,12-13,15H,4,9-11H2,1-3H3
InChIKeyDUQIOJWBOZJRRL-UHFFFAOYSA-N
XLogP3.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate (CID 70801895) is ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate is CCOC(=O)C(C)CC1CC(=O)CC(C)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate?
The InChIKey is DUQIOJWBOZJRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO5S/c1-4-25-18(22)12(2)9-15-11-16(21)10-13(3)20(15)26(23,24)17-7-5-14(19)6-8-17/h5-8,12-13,15H,4,9-11H2,1-3H3.
What are the key properties of ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate?
ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate has a molecular weight of 401.91 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-chlorophenyl)sulfonyl-6-methyl-4-oxopiperidin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 70801895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).