4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid

C21H18FNO4S — CID 57422396

IUPAC4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18FNO4S/c22-19-12-8-17(9-13-19)15-23(28(26,27)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(24)25/h1-13H,14-15H2,(H,24,25)
InChIKeyUCMGOARTESAIBP-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.91
Rot. Bonds7

About 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid

4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid (PubChem CID 57422396) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid
PubChem CID57422396
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18FNO4S/c22-19-12-8-17(9-13-19)15-23(28(26,27)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(24)25/h1-13H,14-15H2,(H,24,25)
InChIKeyUCMGOARTESAIBP-UHFFFAOYSA-N
XLogP3.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
CID 712934
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
4-[(N-benzyl-4-chlorobenzenesulfonamido)methyl]benzoic acid
CID 2396278
4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362
2-Fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 3235624
2-Fluoro-5-(piperidine-1-sulfonyl)benzoic acid
CID 3245251
4-{[(4-Chloro-benzenesulfonyl)-(2-fluoro-benzyl)-amino]-methyl}-2-fluorobenzoic acid
CID 46891328
4-[[(4-Chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid
CID 66978859
4-(Benzyl(methyl)sulfamoyl)benzoic acid
CID 2049578
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-(4-methylphenyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid (O8)
CID 73299346
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-[4-(propan-2-yl)phenyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid (B6)
CID 73758228
4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid
CID 863775

Frequently Asked Questions

What is the IUPAC name of 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid (CID 57422396) is 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is UCMGOARTESAIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c22-19-12-8-17(9-13-19)15-23(28(26,27)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(24)25/h1-13H,14-15H2,(H,24,25).
What are the key properties of 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid?
4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 399.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 57422396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).