2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid

C21H17FN2O5S — CID 59047860

IUPAC2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(CF)cc1
InChIInChI=1S/C21H17FN2O5S/c22-13-14-9-11-15(12-10-14)30(28,29)24-19-8-4-1-5-16(19)20(25)23-18-7-3-2-6-17(18)21(26)27/h1-12,24H,13H2,(H,23,25)(H,26,27)
InChIKeyCSAVCIMUUWDWBA-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.91
Rot. Bonds7

About 2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid

2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid (PubChem CID 59047860) has the molecular formula C21H17FN2O5S and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid
PubChem CID59047860
Molecular FormulaC21H17FN2O5S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC Name2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(CF)cc1
InChIInChI=1S/C21H17FN2O5S/c22-13-14-9-11-15(12-10-14)30(28,29)24-19-8-4-1-5-16(19)20(25)23-18-7-3-2-6-17(18)21(26)27/h1-12,24H,13H2,(H,23,25)(H,26,27)
InChIKeyCSAVCIMUUWDWBA-UHFFFAOYSA-N
XLogP3.91
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378599
2-[(4-carboxyphenyl)sulfonylamino]benzoic acid
CID 763907
2-[(4-acetamidophenyl)sulfonylamino]benzoic acid
CID 3863821
2-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]benzamide
CID 39948261
2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzamide
CID 1325152
2-[(4-bromophenyl)sulfonylamino]-N-phenylbenzamide
CID 2332035
2-[[2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378591
2-(benzenesulfonamido)-N-benzylbenzamide
CID 1320833
2-(benzenesulfonamido)-N-(4-bromo-2-fluorophenyl)benzamide
CID 4223375
2-[(4-methylphenyl)sulfonylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 3976213
2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
CID 54761803
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 2979882

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid (CID 59047860) is 2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(CF)cc1.
What is the InChIKey of 2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid?
The InChIKey is CSAVCIMUUWDWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O5S/c22-13-14-9-11-15(12-10-14)30(28,29)24-19-8-4-1-5-16(19)20(25)23-18-7-3-2-6-17(18)21(26)27/h1-12,24H,13H2,(H,23,25)(H,26,27).
What are the key properties of 2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid?
2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid has a molecular weight of 428.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(fluoromethyl)phenyl]sulfonylamino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 59047860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).