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

C20H16FNO4S — CID 67529306

IUPAC4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H16FNO4S/c21-17-10-6-15(7-11-17)14-22(18-12-8-16(9-13-18)20(23)24)27(25,26)19-4-2-1-3-5-19/h1-13H,14H2,(H,23,24)
InChIKeyLWASOYRZJYQYCV-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.92
Rot. Bonds6

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

4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid (PubChem CID 67529306) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
PubChem CID67529306
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Name4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H16FNO4S/c21-17-10-6-15(7-11-17)14-22(18-12-8-16(9-13-18)20(23)24)27(25,26)19-4-2-1-3-5-19/h1-13H,14H2,(H,23,24)
InChIKeyLWASOYRZJYQYCV-UHFFFAOYSA-N
XLogP3.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 92679889
4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
CID 50894343
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 94019026
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204
N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 46152490
N-phenyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 1100955
tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate
CID 68577697
N-[(4-fluorophenyl)methyl]-3-methyl-N-phenylbenzenesulfonamide
CID 46023035
4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide
CID 1100953
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N,N-diethylacetamide
CID 3109560
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(3,4-difluorophenyl)benzamide
CID 1297380
N-benzyl-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 46021763

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid?
The IUPAC name of 4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid (CID 67529306) is 4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid?
The canonical SMILES for 4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid is O=C(O)c1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid?
The InChIKey is LWASOYRZJYQYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4S/c21-17-10-6-15(7-11-17)14-22(18-12-8-16(9-13-18)20(23)24)27(25,26)19-4-2-1-3-5-19/h1-13H,14H2,(H,23,24).
What are the key properties of 4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid?
4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 3.92, 6 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]benzoic acid is sourced from PubChem (CID 67529306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).