2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid

C20H16FNO4S — CID 68968616

IUPAC2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid
SMILESNC(c1ccccc1-c1ccccc1C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H16FNO4S/c21-13-9-11-14(12-10-13)27(25,26)19(22)17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(23)24/h1-12,19H,22H2,(H,23,24)
InChIKeyJTADYKVRLLKYMT-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.62
Rot. Bonds5

About 2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid

2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid (PubChem CID 68968616) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid
PubChem CID68968616
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Name2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid
SMILESNC(c1ccccc1-c1ccccc1C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H16FNO4S/c21-13-9-11-14(12-10-13)27(25,26)19(22)17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(23)24/h1-12,19H,22H2,(H,23,24)
InChIKeyJTADYKVRLLKYMT-UHFFFAOYSA-N
XLogP3.62
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid (CID 68968616) is 2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid is NC(c1ccccc1-c1ccccc1C(=O)O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid?
The InChIKey is JTADYKVRLLKYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4S/c21-13-9-11-14(12-10-13)27(25,26)19(22)17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(23)24/h1-12,19H,22H2,(H,23,24).
What are the key properties of 2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid?
2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid is sourced from PubChem (CID 68968616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).