4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid

C21H18FNO4S — CID 57422394

IUPAC4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18FNO4S/c22-20-9-5-4-6-18(20)15-23(28(26,27)19-7-2-1-3-8-19)14-16-10-12-17(13-11-16)21(24)25/h1-13H,14-15H2,(H,24,25)
InChIKeyGLZJPRAWXKLWRY-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.91
Rot. Bonds7

About 4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid

4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid (PubChem CID 57422394) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid
PubChem CID57422394
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18FNO4S/c22-20-9-5-4-6-18(20)15-23(28(26,27)19-7-2-1-3-8-19)14-16-10-12-17(13-11-16)21(24)25/h1-13H,14-15H2,(H,24,25)
InChIKeyGLZJPRAWXKLWRY-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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Frequently Asked Questions

What is the IUPAC name of 4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid (CID 57422394) is 4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is GLZJPRAWXKLWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c22-20-9-5-4-6-18(20)15-23(28(26,27)19-7-2-1-3-8-19)14-16-10-12-17(13-11-16)21(24)25/h1-13H,14-15H2,(H,24,25).
What are the key properties of 4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid?
4-[[benzenesulfonyl-[(2-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-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 57422394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).