3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate

C21H17N2O5S- — CID 6963605

IUPAC3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)[O-])c3)c2)c1
InChIInChI=1S/C21H18N2O5S/c1-14-5-2-9-18(11-14)23-29(27,28)19-10-4-6-15(13-19)20(24)22-17-8-3-7-16(12-17)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)/p-1
InChIKeyJCHICBRDGFCIOY-UHFFFAOYSA-M
MW409.44 g/mol
LogP2.41
Rot. Bonds6

About 3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate

3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate (PubChem CID 6963605) has the molecular formula C21H17N2O5S- and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Name3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
PubChem CID6963605
Molecular FormulaC21H17N2O5S-
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)[O-])c3)c2)c1
InChIInChI=1S/C21H18N2O5S/c1-14-5-2-9-18(11-14)23-29(27,28)19-10-4-6-15(13-19)20(24)22-17-8-3-7-16(12-17)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)/p-1
InChIKeyJCHICBRDGFCIOY-UHFFFAOYSA-M
XLogP2.41
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122
3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate
CID 6965043
3-[(3-carboxylatophenyl)sulfonylamino]benzoate
CID 4517286
N-(4-bromophenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 1116088
N-(3-methoxyphenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27167566
N-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 51163012
3-[(2-fluorophenyl)sulfamoyl]-N-(3-methylphenyl)benzamide
CID 26537969
N-(4-methylphenyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 3284384
N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-methylbenzamide
CID 1013069
3-[(3,5-dimethylphenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 109065731
N-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 1287289

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate?
The IUPAC name of 3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate (CID 6963605) is 3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate.
What is the SMILES notation for 3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate?
The canonical SMILES for 3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate is Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)[O-])c3)c2)c1.
What is the InChIKey of 3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate?
The InChIKey is JCHICBRDGFCIOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N2O5S/c1-14-5-2-9-18(11-14)23-29(27,28)19-10-4-6-15(13-19)20(24)22-17-8-3-7-16(12-17)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)/p-1.
What are the key properties of 3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate?
3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate has a molecular weight of 409.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 6963605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).