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

C18H17ClFNO4S — CID 2513822

IUPAC(2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccccc1F)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H17ClFNO4S/c19-15-8-7-13(11-17(15)26(23,24)21-9-3-4-10-21)18(22)25-12-14-5-1-2-6-16(14)20/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyQAKAVYCGUKFDKE-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.62
Rot. Bonds5

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

(2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2513822) has the molecular formula C18H17ClFNO4S and a molecular weight of 397.86 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2513822
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Name(2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccccc1F)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H17ClFNO4S/c19-15-8-7-13(11-17(15)26(23,24)21-9-3-4-10-21)18(22)25-12-14-5-1-2-6-16(14)20/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyQAKAVYCGUKFDKE-UHFFFAOYSA-N
XLogP3.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2513822) is (2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1ccccc1F)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is QAKAVYCGUKFDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4S/c19-15-8-7-13(11-17(15)26(23,24)21-9-3-4-10-21)18(22)25-12-14-5-1-2-6-16(14)20/h1-2,5-8,11H,3-4,9-10,12H2.
What are the key properties of (2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
(2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 397.86 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2513822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).