3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid

C15H13F2NO4S — CID 146090755

IUPAC3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNS(=O)(=O)Cc2c(F)cccc2F)c1
InChIInChI=1S/C15H13F2NO4S/c16-13-5-2-6-14(17)12(13)9-23(21,22)18-8-10-3-1-4-11(7-10)15(19)20/h1-7,18H,8-9H2,(H,19,20)
InChIKeyOGKSVDONWVINJZ-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.28
Rot. Bonds6

About 3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid

3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid (PubChem CID 146090755) has the molecular formula C15H13F2NO4S and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid
PubChem CID146090755
Molecular FormulaC15H13F2NO4S
Molecular Weight341.34 g/mol
Exact Mass341.05
IUPAC Name3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNS(=O)(=O)Cc2c(F)cccc2F)c1
InChIInChI=1S/C15H13F2NO4S/c16-13-5-2-6-14(17)12(13)9-23(21,22)18-8-10-3-1-4-11(7-10)15(19)20/h1-7,18H,8-9H2,(H,19,20)
InChIKeyOGKSVDONWVINJZ-UHFFFAOYSA-N
XLogP2.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid
CID 166224473
3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid
CID 106384516
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
3-[(4-fluorophenyl)sulfamoylmethyl]benzoic acid
CID 43362487
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid
CID 106894941
3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160148
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid
CID 79515578
3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid
CID 116812710

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid (CID 146090755) is 3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid is O=C(O)c1cccc(CNS(=O)(=O)Cc2c(F)cccc2F)c1.
What is the InChIKey of 3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid?
The InChIKey is OGKSVDONWVINJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4S/c16-13-5-2-6-14(17)12(13)9-23(21,22)18-8-10-3-1-4-11(7-10)15(19)20/h1-7,18H,8-9H2,(H,19,20).
What are the key properties of 3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid?
3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid has a molecular weight of 341.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 146090755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).