methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate

C16H23NO4S — CID 787506

IUPACmethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C16H23NO4S/c1-11-9-12(2)15(13(3)10-11)22(19,20)17-7-5-14(6-8-17)16(18)21-4/h9-10,14H,5-8H2,1-4H3
InChIKeyKHUVRXLOBCASPJ-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.19
Rot. Bonds3

About methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate

methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 787506) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID787506
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C16H23NO4S/c1-11-9-12(2)15(13(3)10-11)22(19,20)17-7-5-14(6-8-17)16(18)21-4/h9-10,14H,5-8H2,1-4H3
InChIKeyKHUVRXLOBCASPJ-UHFFFAOYSA-N
XLogP2.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 723331
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CID 737840
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CID 257103
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CID 646167
CID 646167
CID 772060
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CID 2950112
CID 2950112
CID 1090993
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CID 593546
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CID 1254423
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CID 2770159
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CID 146628302
CID 146628302

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 787506) is methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is KHUVRXLOBCASPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11-9-12(2)15(13(3)10-11)22(19,20)17-7-5-14(6-8-17)16(18)21-4/h9-10,14H,5-8H2,1-4H3.
What are the key properties of methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 787506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).