ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate

C22H33NO5S — CID 42404290

IUPACethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C[C@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C22H33NO5S/c1-4-27-21(24)22(16-19-7-5-6-14-28-19)10-12-23(13-11-22)29(25,26)20-9-8-17(2)15-18(20)3/h8-9,15,19H,4-7,10-14,16H2,1-3H3/t19-/m1/s1
InChIKeySNASIBOVFYUCJZ-LJQANCHMSA-N
MW423.58 g/mol
LogP3.60
Rot. Bonds6

About ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate

ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 42404290) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
PubChem CID42404290
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC Nameethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C[C@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C22H33NO5S/c1-4-27-21(24)22(16-19-7-5-6-14-28-19)10-12-23(13-11-22)29(25,26)20-9-8-17(2)15-18(20)3/h8-9,15,19H,4-7,10-14,16H2,1-3H3/t19-/m1/s1
InChIKeySNASIBOVFYUCJZ-LJQANCHMSA-N
XLogP3.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate (CID 42404290) is ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(C[C@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(C)cc2C)CC1.
What is the InChIKey of ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is SNASIBOVFYUCJZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H33NO5S/c1-4-27-21(24)22(16-19-7-5-6-14-28-19)10-12-23(13-11-22)29(25,26)20-9-8-17(2)15-18(20)3/h8-9,15,19H,4-7,10-14,16H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 423.58 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42404290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).