ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate

C18H19ClFNO5S — CID 162716369

IUPACethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2CC(C)O)c(F)c1
InChIInChI=1S/C18H19ClFNO5S/c1-3-26-18(23)13-5-7-16(15(20)9-13)21-27(24,25)17-10-14(19)6-4-12(17)8-11(2)22/h4-7,9-11,21-22H,3,8H2,1-2H3
InChIKeyCKJSPPCMAJOJNS-UHFFFAOYSA-N
MW415.87 g/mol
LogP3.38
Rot. Bonds7

About ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate

ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate (PubChem CID 162716369) has the molecular formula C18H19ClFNO5S and a molecular weight of 415.87 g/mol. Its IUPAC name is ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate
PubChem CID162716369
Molecular FormulaC18H19ClFNO5S
Molecular Weight415.87 g/mol
Exact Mass415.07
IUPAC Nameethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2CC(C)O)c(F)c1
InChIInChI=1S/C18H19ClFNO5S/c1-3-26-18(23)13-5-7-16(15(20)9-13)21-27(24,25)17-10-14(19)6-4-12(17)8-11(2)22/h4-7,9-11,21-22H,3,8H2,1-2H3
InChIKeyCKJSPPCMAJOJNS-UHFFFAOYSA-N
XLogP3.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene
CID 175200275
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
ethyl 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-4-(ethylamino)benzoate
CID 36619450
ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate
CID 28633567
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
(4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide
CID 86651846
ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 15872311
ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
CID 146545997
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
methyl 4-chloro-3-[(4-chloro-2-fluorophenyl)sulfonylamino]benzoate
CID 8500236

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate (CID 162716369) is ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2CC(C)O)c(F)c1.
What is the InChIKey of ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate?
The InChIKey is CKJSPPCMAJOJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO5S/c1-3-26-18(23)13-5-7-16(15(20)9-13)21-27(24,25)17-10-14(19)6-4-12(17)8-11(2)22/h4-7,9-11,21-22H,3,8H2,1-2H3.
What are the key properties of ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate?
ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate has a molecular weight of 415.87 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate is sourced from PubChem (CID 162716369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).