2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate

C19H20FNO4S2 — CID 7767630

IUPAC2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCSc1ccccc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H20FNO4S2/c20-17-5-1-2-6-18(17)26-14-13-25-19(22)15-7-9-16(10-8-15)27(23,24)21-11-3-4-12-21/h1-2,5-10H,3-4,11-14H2
InChIKeyQQZWFRDFPPPKRP-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.56
Rot. Bonds7

About 2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate

2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 7767630) has the molecular formula C19H20FNO4S2 and a molecular weight of 409.50 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID7767630
Molecular FormulaC19H20FNO4S2
Molecular Weight409.50 g/mol
Exact Mass409.08
IUPAC Name2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCSc1ccccc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H20FNO4S2/c20-17-5-1-2-6-18(17)26-14-13-25-19(22)15-7-9-16(10-8-15)27(23,24)21-11-3-4-12-21/h1-2,5-10H,3-4,11-14H2
InChIKeyQQZWFRDFPPPKRP-UHFFFAOYSA-N
XLogP3.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699941
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830613
2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate
CID 9292825
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
(1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 3327502
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2117828

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 7767630) is 2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCCSc1ccccc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is QQZWFRDFPPPKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S2/c20-17-5-1-2-6-18(17)26-14-13-25-19(22)15-7-9-16(10-8-15)27(23,24)21-11-3-4-12-21/h1-2,5-10H,3-4,11-14H2.
What are the key properties of 2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 409.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7767630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).