2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate

C19H20FNO4S2 — CID 7699941

IUPAC2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCSc1ccccc1F)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H20FNO4S2/c20-17-8-1-2-9-18(17)26-13-12-25-19(22)15-6-5-7-16(14-15)27(23,24)21-10-3-4-11-21/h1-2,5-9,14H,3-4,10-13H2
InChIKeyFSCVEBLZKDPZQU-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.56
Rot. Bonds7

About 2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate

2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 7699941) has the molecular formula C19H20FNO4S2 and a molecular weight of 409.50 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID7699941
Molecular FormulaC19H20FNO4S2
Molecular Weight409.50 g/mol
Exact Mass409.08
IUPAC Name2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCSc1ccccc1F)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H20FNO4S2/c20-17-8-1-2-9-18(17)26-13-12-25-19(22)15-6-5-7-16(14-15)27(23,24)21-10-3-4-11-21/h1-2,5-9,14H,3-4,10-13H2
InChIKeyFSCVEBLZKDPZQU-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'}

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Related Compounds

2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767630
(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764400
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545152
2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699653
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4038938
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16521705
(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 2630800
[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981410

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 7699941) is 2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCCSc1ccccc1F)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is FSCVEBLZKDPZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S2/c20-17-8-1-2-9-18(17)26-13-12-25-19(22)15-6-5-7-16(14-15)27(23,24)21-10-3-4-11-21/h1-2,5-9,14H,3-4,10-13H2.
What are the key properties of 2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
2-(2-fluorophenyl)sulfanylethyl 3-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 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7699941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).