(2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C19H20FNO5S — CID 2596367

IUPAC(2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCc2ccccc2F)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H20FNO5S/c1-25-17-9-8-14(12-18(17)27(23,24)21-10-4-5-11-21)19(22)26-13-15-6-2-3-7-16(15)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3
InChIKeyGDLMDPXVNUQZDR-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.98
Rot. Bonds6

About (2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

(2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2596367) has the molecular formula C19H20FNO5S and a molecular weight of 393.44 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2596367
Molecular FormulaC19H20FNO5S
Molecular Weight393.44 g/mol
Exact Mass393.10
IUPAC Name(2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCc2ccccc2F)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H20FNO5S/c1-25-17-9-8-14(12-18(17)27(23,24)21-10-4-5-11-21)19(22)26-13-15-6-2-3-7-16(15)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3
InChIKeyGDLMDPXVNUQZDR-UHFFFAOYSA-N
XLogP2.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Dimethylsulfamoyl)-4-methoxybenzoic acid
CID 2492687
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4845868
4-Methoxy-3-(morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1107085
3-(Azepane-1-sulfonyl)-4-methoxybenzoic acid
CID 757123
4-Methoxy-3-(morpholine-4-sulfonyl)benzoic acid
CID 767913
4-Methoxy-3-[2-phenylethyl-(phenylmethyl)sulfamoyl]benzoic acid
CID 2386022
(2,5-Dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357
(3-Fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2631185
2-(4-Fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4796313
(4-Methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 7438553
(2-Methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9106949
(3-Fluoro-4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 16269211

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2596367) is (2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)OCc2ccccc2F)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of (2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is GDLMDPXVNUQZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5S/c1-25-17-9-8-14(12-18(17)27(23,24)21-10-4-5-11-21)19(22)26-13-15-6-2-3-7-16(15)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
(2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 393.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2596367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).