2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

C22H27NO5S — CID 4796881

IUPAC2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C22H27NO5S/c1-17-6-8-21(9-7-17)29(25,26)23-12-10-19(11-13-23)22(24)28-15-14-27-20-5-3-4-18(2)16-20/h3-9,16,19H,10-15H2,1-2H3
InChIKeyHTUBLDHFJQUAOO-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.33
Rot. Bonds7

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

2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 4796881) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID4796881
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C22H27NO5S/c1-17-6-8-21(9-7-17)29(25,26)23-12-10-19(11-13-23)22(24)28-15-14-27-20-5-3-4-18(2)16-20/h3-9,16,19H,10-15H2,1-2H3
InChIKeyHTUBLDHFJQUAOO-UHFFFAOYSA-N
XLogP3.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.33
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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Related Compounds

2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394636
2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55312272
2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55309409
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602851
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
2-(4-methylphenoxy)ethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843741
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602847
2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 30511430
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 4796881) is 2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is HTUBLDHFJQUAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-17-6-8-21(9-7-17)29(25,26)23-12-10-19(11-13-23)22(24)28-15-14-27-20-5-3-4-18(2)16-20/h3-9,16,19H,10-15H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4796881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).