3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid

C17H18FNO4S — CID 126480833

IUPAC3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid
SMILESCC(C)CN(c1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO4S/c1-12(2)11-19(15-5-3-4-13(10-15)17(20)21)24(22,23)16-8-6-14(18)7-9-16/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyZYHLUDZYFVOODT-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.38
Rot. Bonds6

About 3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid

3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid (PubChem CID 126480833) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid
PubChem CID126480833
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid
SMILESCC(C)CN(c1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO4S/c1-12(2)11-19(15-5-3-4-13(10-15)17(20)21)24(22,23)16-8-6-14(18)7-9-16/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyZYHLUDZYFVOODT-UHFFFAOYSA-N
XLogP3.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid?
The IUPAC name of 3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid (CID 126480833) is 3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid is CC(C)CN(c1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid?
The InChIKey is ZYHLUDZYFVOODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-12(2)11-19(15-5-3-4-13(10-15)17(20)21)24(22,23)16-8-6-14(18)7-9-16/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid?
3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 126480833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).