benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate

C17H17ClFNO4S — CID 67379040

IUPACbenzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1c(Cl)ccc(C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C17H17ClFNO4S/c1-2-10-25(22,23)20-16-14(18)9-8-13(15(16)19)17(21)24-11-12-6-4-3-5-7-12/h3-9,20H,2,10-11H2,1H3
InChIKeyQRFVFBIHESCQJU-UHFFFAOYSA-N
MW385.84 g/mol
LogP3.99
Rot. Bonds7

About benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate

benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate (PubChem CID 67379040) has the molecular formula C17H17ClFNO4S and a molecular weight of 385.84 g/mol. Its IUPAC name is benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Namebenzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
PubChem CID67379040
Molecular FormulaC17H17ClFNO4S
Molecular Weight385.84 g/mol
Exact Mass385.06
IUPAC Namebenzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1c(Cl)ccc(C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C17H17ClFNO4S/c1-2-10-25(22,23)20-16-14(18)9-8-13(15(16)19)17(21)24-11-12-6-4-3-5-7-12/h3-9,20H,2,10-11H2,1H3
InChIKeyQRFVFBIHESCQJU-UHFFFAOYSA-N
XLogP3.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 2-fluoro-3-hydroxybenzoate
CID 561298
benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride
CID 158128282
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate
CID 86720502
benzyl 2,6-difluoropyridine-3-carboxylate
CID 20501992
benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate
CID 67621988
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
benzyl 5-chloro-3-fluoro-2-methoxybenzoate
CID 170068005
benzyl 3-amino-6-chloro-2-propylbenzoate
CID 90908989

Frequently Asked Questions

What is the IUPAC name of benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate?
The IUPAC name of benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate (CID 67379040) is benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate.
What is the SMILES notation for benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate?
The canonical SMILES for benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate is CCCS(=O)(=O)Nc1c(Cl)ccc(C(=O)OCc2ccccc2)c1F.
What is the InChIKey of benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate?
The InChIKey is QRFVFBIHESCQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4S/c1-2-10-25(22,23)20-16-14(18)9-8-13(15(16)19)17(21)24-11-12-6-4-3-5-7-12/h3-9,20H,2,10-11H2,1H3.
What are the key properties of benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate?
benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate has a molecular weight of 385.84 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate is sourced from PubChem (CID 67379040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).