4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid

C21H18FNO4S — CID 138697424

IUPAC4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid
SMILESCc1cc(CS(=O)(=O)Nc2ccc(-c3cccc(F)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C21H18FNO4S/c1-14-11-15(5-10-20(14)21(24)25)13-28(26,27)23-19-8-6-16(7-9-19)17-3-2-4-18(22)12-17/h2-12,23H,13H2,1H3,(H,24,25)
InChIKeyJUFZYACCBHAVEL-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.44
Rot. Bonds6

About 4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid

4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid (PubChem CID 138697424) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid
PubChem CID138697424
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid
SMILESCc1cc(CS(=O)(=O)Nc2ccc(-c3cccc(F)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C21H18FNO4S/c1-14-11-15(5-10-20(14)21(24)25)13-28(26,27)23-19-8-6-16(7-9-19)17-3-2-4-18(22)12-17/h2-12,23H,13H2,1H3,(H,24,25)
InChIKeyJUFZYACCBHAVEL-UHFFFAOYSA-N
XLogP4.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;4-(3-fluorophenyl)-2-methylbenzoic acid
CID 143634129
4-[(4-phenylphenyl)sulfamoylmethyl]benzoic acid
CID 130247707
3-[(4-fluorophenyl)sulfamoylmethyl]benzoic acid
CID 43362487
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
N-benzyl-4-[[4-(3-fluorophenyl)phenyl]sulfonylamino]benzamide
CID 46386301
2-[4-(3-fluorophenyl)phenyl]acetic acid;methane
CID 67899912
1-[4-(aminomethyl)phenyl]-N-(3-fluoro-4-methylphenyl)methanesulfonamide
CID 29034630
N-(4-ethylphenyl)-3-(4-fluorophenyl)benzenesulfonamide
CID 71211560
4-[(4-methylphenyl)methylsulfonylamino]benzamide
CID 110756530
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
2-methyl-4-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106339855
5-fluoro-2-[[4-(3-methylphenyl)phenyl]sulfonylamino]benzoic acid
CID 171346728

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid (CID 138697424) is 4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid is Cc1cc(CS(=O)(=O)Nc2ccc(-c3cccc(F)c3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid?
The InChIKey is JUFZYACCBHAVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-14-11-15(5-10-20(14)21(24)25)13-28(26,27)23-19-8-6-16(7-9-19)17-3-2-4-18(22)12-17/h2-12,23H,13H2,1H3,(H,24,25).
What are the key properties of 4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid?
4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid has a molecular weight of 399.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-fluorophenyl)phenyl]sulfamoylmethyl]-2-methylbenzoic acid is sourced from PubChem (CID 138697424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).