3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid

C20H14F2N2O5S — CID 142738865

IUPAC3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(F)cc2F)c1
InChIInChI=1S/C20H14F2N2O5S/c21-16-11-17(22)18(10-15(16)19(25)23-13-6-2-1-3-7-13)30(28,29)24-14-8-4-5-12(9-14)20(26)27/h1-11,24H,(H,23,25)(H,26,27)
InChIKeyPENXSNKSHBOCTC-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.72
Rot. Bonds6

About 3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid

3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 142738865) has the molecular formula C20H14F2N2O5S and a molecular weight of 432.40 g/mol. Its IUPAC name is 3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid
PubChem CID142738865
Molecular FormulaC20H14F2N2O5S
Molecular Weight432.40 g/mol
Exact Mass432.06
IUPAC Name3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(F)cc2F)c1
InChIInChI=1S/C20H14F2N2O5S/c21-16-11-17(22)18(10-15(16)19(25)23-13-6-2-1-3-7-13)30(28,29)24-14-8-4-5-12(9-14)20(26)27/h1-11,24H,(H,23,25)(H,26,27)
InChIKeyPENXSNKSHBOCTC-UHFFFAOYSA-N
XLogP3.72
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(phenylsulfamoyl)benzoic acid
CID 79040936
3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 5088843
3-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674682
3-[(2-phenylphenyl)sulfonylamino]benzoic acid
CID 52565138
ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 142738796
3-[(8-fluoroquinolin-5-yl)sulfonylamino]benzoic acid
CID 39824436
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
acetic acid;2,4-dichloro-5-[(4-chlorophenyl)sulfamoyl]-N-phenylbenzamide
CID 90484937
3-[(3,4,5-trifluorobenzoyl)amino]benzoic acid
CID 63183542
4-[[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 11977548
N-(3-acetylphenyl)-2,4-difluorobenzenesulfonamide
CID 3836234
2-fluoro-4-iodo-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 164618091

Frequently Asked Questions

What is the IUPAC name of 3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid (CID 142738865) is 3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(F)cc2F)c1.
What is the InChIKey of 3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is PENXSNKSHBOCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O5S/c21-16-11-17(22)18(10-15(16)19(25)23-13-6-2-1-3-7-13)30(28,29)24-14-8-4-5-12(9-14)20(26)27/h1-11,24H,(H,23,25)(H,26,27).
What are the key properties of 3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 432.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 142738865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).