ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate

C23H29NO5S — CID 11655721

IUPACethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(C)c(C)c3)cc2)CCNCC1
InChIInChI=1S/C23H29NO5S/c1-4-28-22(25)23(11-13-24-14-12-23)16-30(26,27)21-9-7-19(8-10-21)29-20-6-5-17(2)18(3)15-20/h5-10,15,24H,4,11-14,16H2,1-3H3
InChIKeyVAITUPFGRJNKSH-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.80
Rot. Bonds7

About ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate

ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate (PubChem CID 11655721) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate
PubChem CID11655721
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Nameethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(C)c(C)c3)cc2)CCNCC1
InChIInChI=1S/C23H29NO5S/c1-4-28-22(25)23(11-13-24-14-12-23)16-30(26,27)21-9-7-19(8-10-21)29-20-6-5-17(2)18(3)15-20/h5-10,15,24H,4,11-14,16H2,1-3H3
InChIKeyVAITUPFGRJNKSH-UHFFFAOYSA-N
XLogP3.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate (CID 11655721) is ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate is CCOC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(C)c(C)c3)cc2)CCNCC1.
What is the InChIKey of ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate?
The InChIKey is VAITUPFGRJNKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-4-28-22(25)23(11-13-24-14-12-23)16-30(26,27)21-9-7-19(8-10-21)29-20-6-5-17(2)18(3)15-20/h5-10,15,24H,4,11-14,16H2,1-3H3.
What are the key properties of ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate?
ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate has a molecular weight of 431.55 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]piperidine-4-carboxylate is sourced from PubChem (CID 11655721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).