diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate

C21H31NO6S — CID 134850975

IUPACdiethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate
SMILESCCOC(=O)C[C@H](C(=O)OCC)C1(C)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H31NO6S/c1-5-27-19(23)15-18(20(24)28-6-2)21(4)11-13-22(14-12-21)29(25,26)17-9-7-16(3)8-10-17/h7-10,18H,5-6,11-15H2,1-4H3/t18-/m1/s1
InChIKeyHRVFTWDWSFCXKE-GOSISDBHSA-N
MW425.55 g/mol
LogP2.92
Rot. Bonds8

About diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate

diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate (PubChem CID 134850975) has the molecular formula C21H31NO6S and a molecular weight of 425.55 g/mol. Its IUPAC name is diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate
PubChem CID134850975
Molecular FormulaC21H31NO6S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Namediethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate
SMILESCCOC(=O)C[C@H](C(=O)OCC)C1(C)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H31NO6S/c1-5-27-19(23)15-18(20(24)28-6-2)21(4)11-13-22(14-12-21)29(25,26)17-9-7-16(3)8-10-17/h7-10,18H,5-6,11-15H2,1-4H3/t18-/m1/s1
InChIKeyHRVFTWDWSFCXKE-GOSISDBHSA-N
XLogP2.92
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate?
The IUPAC name of diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate (CID 134850975) is diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate.
What is the SMILES notation for diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate?
The canonical SMILES for diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate is CCOC(=O)C[C@H](C(=O)OCC)C1(C)CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate?
The InChIKey is HRVFTWDWSFCXKE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31NO6S/c1-5-27-19(23)15-18(20(24)28-6-2)21(4)11-13-22(14-12-21)29(25,26)17-9-7-16(3)8-10-17/h7-10,18H,5-6,11-15H2,1-4H3/t18-/m1/s1.
What are the key properties of diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate?
diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate has a molecular weight of 425.55 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate is sourced from PubChem (CID 134850975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).