4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid

C21H18N2O6S — CID 6611513

IUPAC4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C21H18N2O6S/c1-29-18-11-9-17(10-12-18)23-30(27,28)19-4-2-3-15(13-19)20(24)22-16-7-5-14(6-8-16)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKeyZNMZOCQMKFESMZ-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.45
Rot. Bonds7

About 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid

4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid (PubChem CID 6611513) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
PubChem CID6611513
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C21H18N2O6S/c1-29-18-11-9-17(10-12-18)23-30(27,28)19-4-2-3-15(13-19)20(24)22-16-7-5-14(6-8-16)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKeyZNMZOCQMKFESMZ-UHFFFAOYSA-N
XLogP3.45
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 158643553
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 4213453
3-methoxy-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 5156929
N-(3-chloro-4-methylphenyl)-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 55347676
N-(3-bromophenyl)-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 26537602
N-tert-butyl-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 51210790
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 1355824
methyl 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 17175147
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595
N-(4-methoxyphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzamide
CID 27229043

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid (CID 6611513) is 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid is COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The InChIKey is ZNMZOCQMKFESMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-29-18-11-9-17(10-12-18)23-30(27,28)19-4-2-3-15(13-19)20(24)22-16-7-5-14(6-8-16)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid has a molecular weight of 426.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 6611513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).