2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

C25H31NO7S — CID 55312272

IUPAC2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3cccc(CC)c3)CC2)cc1
InChIInChI=1S/C25H31NO7S/c1-3-19-6-5-7-22(18-19)32-16-17-33-25(28)21-12-14-26(15-13-21)34(29,30)23-10-8-20(9-11-23)24(27)31-4-2/h5-11,18,21H,3-4,12-17H2,1-2H3
InChIKeyNARWYIPUWSJWEZ-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.45
Rot. Bonds10

About 2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55312272) has the molecular formula C25H31NO7S and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55312272
Molecular FormulaC25H31NO7S
Molecular Weight489.59 g/mol
Exact Mass489.18
IUPAC Name2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3cccc(CC)c3)CC2)cc1
InChIInChI=1S/C25H31NO7S/c1-3-19-6-5-7-22(18-19)32-16-17-33-25(28)21-12-14-26(15-13-21)34(29,30)23-10-8-20(9-11-23)24(27)31-4-2/h5-11,18,21H,3-4,12-17H2,1-2H3
InChIKeyNARWYIPUWSJWEZ-UHFFFAOYSA-N
XLogP3.45
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55309409
2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
(3-carbamoylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55641866
(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 42981610
ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 38826126
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 46612216
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 55312272) is 2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3cccc(CC)c3)CC2)cc1.
What is the InChIKey of 2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is NARWYIPUWSJWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7S/c1-3-19-6-5-7-22(18-19)32-16-17-33-25(28)21-12-14-26(15-13-21)34(29,30)23-10-8-20(9-11-23)24(27)31-4-2/h5-11,18,21H,3-4,12-17H2,1-2H3.
What are the key properties of 2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55312272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).