4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid

C21H16ClF2NO4S — CID 46891328

IUPAC4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C21H16ClF2NO4S/c22-16-6-8-17(9-7-16)30(28,29)25(13-15-3-1-2-4-19(15)23)12-14-5-10-18(21(26)27)20(24)11-14/h1-11H,12-13H2,(H,26,27)
InChIKeyJBVMQZCGULWRJH-UHFFFAOYSA-N
MW451.88 g/mol
LogP4.71
Rot. Bonds7

About 4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid

4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid (PubChem CID 46891328) has the molecular formula C21H16ClF2NO4S and a molecular weight of 451.88 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid
PubChem CID46891328
Molecular FormulaC21H16ClF2NO4S
Molecular Weight451.88 g/mol
Exact Mass451.05
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C21H16ClF2NO4S/c22-16-6-8-17(9-7-16)30(28,29)25(13-15-3-1-2-4-19(15)23)12-14-5-10-18(21(26)27)20(24)11-14/h1-11H,12-13H2,(H,26,27)
InChIKeyJBVMQZCGULWRJH-UHFFFAOYSA-N
XLogP4.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid (CID 46891328) is 4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid?
The InChIKey is JBVMQZCGULWRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO4S/c22-16-6-8-17(9-7-16)30(28,29)25(13-15-3-1-2-4-19(15)23)12-14-5-10-18(21(26)27)20(24)11-14/h1-11H,12-13H2,(H,26,27).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid?
4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid has a molecular weight of 451.88 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 46891328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).