(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate

C20H18ClFN2O5S — CID 55597520

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H18ClFN2O5S/c1-2-28-17-10-13(12-23)9-15(21)19(17)29-20(25)14-5-6-16(22)18(11-14)30(26,27)24-7-3-4-8-24/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyUVAGCRWYAICQJU-UHFFFAOYSA-N
MW452.89 g/mol
LogP3.75
Rot. Bonds6

About (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate

(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 55597520) has the molecular formula C20H18ClFN2O5S and a molecular weight of 452.89 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID55597520
Molecular FormulaC20H18ClFN2O5S
Molecular Weight452.89 g/mol
Exact Mass452.06
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H18ClFN2O5S/c1-2-28-17-10-13(12-23)9-15(21)19(17)29-20(25)14-5-6-16(22)18(11-14)30(26,27)24-7-3-4-8-24/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyUVAGCRWYAICQJU-UHFFFAOYSA-N
XLogP3.75
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
CID 55757496
(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 8928403
(2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate
CID 55377146
N-(2,5-diethoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665163
(2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55669197
(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2673251
[4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3652953
(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3476440
cyclohexyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55335058
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 55597520) is (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate is CCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is UVAGCRWYAICQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O5S/c1-2-28-17-10-13(12-23)9-15(21)19(17)29-20(25)14-5-6-16(22)18(11-14)30(26,27)24-7-3-4-8-24/h5-6,9-11H,2-4,7-8H2,1H3.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate?
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 452.89 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55597520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).