2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C23H29NO6S — CID 4316731

IUPAC2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCCOc1ccc(OCCOC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C23H29NO6S/c1-3-28-20-9-11-21(12-10-20)29-15-16-30-23(25)19-8-7-18(2)22(17-19)31(26,27)24-13-5-4-6-14-24/h7-12,17H,3-6,13-16H2,1-2H3
InChIKeyKFDKLSQTWSFWAU-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.80
Rot. Bonds9

About 2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 4316731) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID4316731
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCCOc1ccc(OCCOC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C23H29NO6S/c1-3-28-20-9-11-21(12-10-20)29-15-16-30-23(25)19-8-7-18(2)22(17-19)31(26,27)24-13-5-4-6-14-24/h7-12,17H,3-6,13-16H2,1-2H3
InChIKeyKFDKLSQTWSFWAU-UHFFFAOYSA-N
XLogP3.80
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528571
2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824866
2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699653
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975
2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3291839
N-(4-ethoxyphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059851
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513690
(2-oxo-2-propan-2-yloxyethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46638412
[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824861
N-ethoxy-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18169006
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
[2-(N-ethylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568523

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 4316731) is 2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is CCOc1ccc(OCCOC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is KFDKLSQTWSFWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-3-28-20-9-11-21(12-10-20)29-15-16-30-23(25)19-8-7-18(2)22(17-19)31(26,27)24-13-5-4-6-14-24/h7-12,17H,3-6,13-16H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 447.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4316731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).