2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C23H29NO5S — CID 18289822

IUPAC2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C23H29NO5S/c1-17-4-7-21(8-5-17)28-14-15-29-23(25)20-10-12-24(13-11-20)30(26,27)22-9-6-18(2)19(3)16-22/h4-9,16,20H,10-15H2,1-3H3
InChIKeyCIPGLERDNUSRIQ-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.63
Rot. Bonds7

About 2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 18289822) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID18289822
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C23H29NO5S/c1-17-4-7-21(8-5-17)28-14-15-29-23(25)20-10-12-24(13-11-20)30(26,27)22-9-6-18(2)19(3)16-22/h4-9,16,20H,10-15H2,1-3H3
InChIKeyCIPGLERDNUSRIQ-UHFFFAOYSA-N
XLogP3.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 18289822) is 2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is CIPGLERDNUSRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-17-4-7-21(8-5-17)28-14-15-29-23(25)20-10-12-24(13-11-20)30(26,27)22-9-6-18(2)19(3)16-22/h4-9,16,20H,10-15H2,1-3H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 431.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 18289822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).