2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid

C20H14ClFN2O5S — CID 1105141

IUPAC2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl
InChIInChI=1S/C20H14ClFN2O5S/c21-17-9-8-14(30(28,29)24-13-5-3-4-12(22)10-13)11-16(17)19(25)23-18-7-2-1-6-15(18)20(26)27/h1-11,24H,(H,23,25)(H,26,27)
InChIKeyXAFFGLMIZMUJEI-UHFFFAOYSA-N
MW448.86 g/mol
LogP4.23
Rot. Bonds6

About 2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid

2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid (PubChem CID 1105141) has the molecular formula C20H14ClFN2O5S and a molecular weight of 448.86 g/mol. Its IUPAC name is 2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid
PubChem CID1105141
Molecular FormulaC20H14ClFN2O5S
Molecular Weight448.86 g/mol
Exact Mass448.03
IUPAC Name2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl
InChIInChI=1S/C20H14ClFN2O5S/c21-17-9-8-14(30(28,29)24-13-5-3-4-12(22)10-13)11-16(17)19(25)23-18-7-2-1-6-15(18)20(26)27/h1-11,24H,(H,23,25)(H,26,27)
InChIKeyXAFFGLMIZMUJEI-UHFFFAOYSA-N
XLogP4.23
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(Azepane-1-sulfonyl)-2-chloro-benzoylamino]-benzoic acid
CID 1043267
5-[Benzyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-2-chloro-benzoic acid
CID 2389220
5-[Benzyl-(2-chloro-phenyl)-sulfamoyl]-2-chloro-benzoic acid
CID 5003977
2-(4-Chlorobenzenesulfonamido)benzoic acid
CID 362690
Anthranilic acid deriv., 4
CID 25263360
Anthranilic acid deriv., 16
CID 25263371
2-Chloro-5-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 2329637
2-{[2,4-Dichloro-5-(1-piperidinylsulfonyl)benzoyl]amino}benzoic acid
CID 1216381
5-[Benzyl(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid
CID 3739036
2-[[5-Chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid
CID 54762187
Diethylsulfonamide Derivative, 13e
CID 11338397
Bay-8002
CID 992293

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid (CID 1105141) is 2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl.
What is the InChIKey of 2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The InChIKey is XAFFGLMIZMUJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O5S/c21-17-9-8-14(30(28,29)24-13-5-3-4-12(22)10-13)11-16(17)19(25)23-18-7-2-1-6-15(18)20(26)27/h1-11,24H,(H,23,25)(H,26,27).
What are the key properties of 2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid?
2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid has a molecular weight of 448.86 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1105141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).