2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate

C20H23NO5S — CID 4796683

IUPAC2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H23NO5S/c1-16-6-2-3-7-19(16)25-14-15-26-20(22)17-8-10-18(11-9-17)27(23,24)21-12-4-5-13-21/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeySOBZSKGEEIWAAA-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.02
Rot. Bonds7

About 2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate

2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 4796683) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID4796683
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H23NO5S/c1-16-6-2-3-7-19(16)25-14-15-26-20(22)17-8-10-18(11-9-17)27(23,24)21-12-4-5-13-21/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeySOBZSKGEEIWAAA-UHFFFAOYSA-N
XLogP3.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.02
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-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 4796683) is 2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is SOBZSKGEEIWAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-16-6-2-3-7-19(16)25-14-15-26-20(22)17-8-10-18(11-9-17)27(23,24)21-12-4-5-13-21/h2-3,6-11H,4-5,12-15H2,1H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 389.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4796683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).