4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C21H18FNO4S — CID 68689846

IUPAC4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2ccc(NS(=O)(=O)c3ccccc3F)cc2)cc1
InChIInChI=1S/C21H18FNO4S/c22-19-3-1-2-4-20(19)28(26,27)23-18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)21(24)25/h1-4,7-14,23H,5-6H2,(H,24,25)
InChIKeyMLRLQCNIGCNJHH-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.11
Rot. Bonds7

About 4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68689846) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68689846
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2ccc(NS(=O)(=O)c3ccccc3F)cc2)cc1
InChIInChI=1S/C21H18FNO4S/c22-19-3-1-2-4-20(19)28(26,27)23-18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)21(24)25/h1-4,7-14,23H,5-6H2,(H,24,25)
InChIKeyMLRLQCNIGCNJHH-UHFFFAOYSA-N
XLogP4.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-fluorophenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24580823
3-fluoro-4-(phenylsulfamoyl)benzoic acid
CID 79040936
2-fluoro-N-[4-(methylaminomethyl)phenyl]benzenesulfonamide
CID 106911076
4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 87541673
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoic acid
CID 18274848
4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11545943
4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688791
2-fluoro-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]benzenesulfonamide
CID 26267865
4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945
N-[4-[(2S)-butan-2-yl]phenyl]-2-fluorobenzenesulfonamide
CID 2697045
4-(benzenesulfonamido)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 31147171

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 68689846) is 4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2ccc(NS(=O)(=O)c3ccccc3F)cc2)cc1.
What is the InChIKey of 4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is MLRLQCNIGCNJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c22-19-3-1-2-4-20(19)28(26,27)23-18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)21(24)25/h1-4,7-14,23H,5-6H2,(H,24,25).
What are the key properties of 4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 399.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68689846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).