2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate

C20H23NO5S — CID 2553590

IUPAC2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1cccc(OCCOC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C20H23NO5S/c1-16-5-4-6-18(15-16)25-13-14-26-20(22)17-7-9-19(10-8-17)27(23,24)21-11-2-3-12-21/h4-10,15H,2-3,11-14H2,1H3
InChIKeyPSKZATPPMCKCMB-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.02
Rot. Bonds7

About 2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate

2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553590) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553590
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1cccc(OCCOC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C20H23NO5S/c1-16-5-4-6-18(15-16)25-13-14-26-20(22)17-7-9-19(10-8-17)27(23,24)21-11-2-3-12-21/h4-10,15H,2-3,11-14H2,1H3
InChIKeyPSKZATPPMCKCMB-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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Related Compounds

2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2117828
2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090
2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate
CID 2557330
2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55312272
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108736263
2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2506192
2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699653
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528571
2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404577

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553590) is 2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1cccc(OCCOC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is PSKZATPPMCKCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-16-5-4-6-18(15-16)25-13-14-26-20(22)17-7-9-19(10-8-17)27(23,24)21-11-2-3-12-21/h4-10,15H,2-3,11-14H2,1H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
2-(3-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-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).