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

C18H17ClFNO4S — CID 16522127

IUPAC(3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1cccc(F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H17ClFNO4S/c19-16-7-6-14(11-17(16)26(23,24)21-8-1-2-9-21)18(22)25-12-13-4-3-5-15(20)10-13/h3-7,10-11H,1-2,8-9,12H2
InChIKeyHITPMXKNZHJPPP-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.62
Rot. Bonds5

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

(3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 16522127) has the molecular formula C18H17ClFNO4S and a molecular weight of 397.86 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID16522127
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Name(3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1cccc(F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H17ClFNO4S/c19-16-7-6-14(11-17(16)26(23,24)21-8-1-2-9-21)18(22)25-12-13-4-3-5-15(20)10-13/h3-7,10-11H,1-2,8-9,12H2
InChIKeyHITPMXKNZHJPPP-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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Related Compounds

4-Chloro-3-(pyrrolidine-1-sulfonyl)benzoic acid
CID 1070198
Methyl 2,4-dichloro-5-(pyrrolidin-1-ylsulfonyl)benzoate
CID 767113
4-Chloro-3-(1-pyrrolidinylsulfonyl)benzoic acid [2-(butylamino)-2-oxoethyl] ester
CID 2434904
Methyl 4-chloro-3-[(diethylamino)sulfonyl]benzoate
CID 797030
[2-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433528
[2-(Azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2434592
Ethyl 4-chloro-3-(pyrrolidin-1-ylsulfonyl)benzoate
CID 6462758
[3-(Dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate
CID 24671730
Ethyl 3-(pyrrolidin-1-ylsulfonyl)benzoate
CID 1217147
(2-Chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 2715346
Methyl 4-chloro-3-(1-pyrrolidinylsulfonyl)benzoate
CID 2985759
[2-Oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2432990

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 16522127) is (3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1cccc(F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is HITPMXKNZHJPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4S/c19-16-7-6-14(11-17(16)26(23,24)21-8-1-2-9-21)18(22)25-12-13-4-3-5-15(20)10-13/h3-7,10-11H,1-2,8-9,12H2.
What are the key properties of (3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
(3-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 (3-fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16522127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).