3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid

C21H17ClN2O5S — CID 1105117

IUPAC3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C21H17ClN2O5S/c1-13-5-7-15(8-6-13)24-30(28,29)17-9-10-19(22)18(12-17)20(25)23-16-4-2-3-14(11-16)21(26)27/h2-12,24H,1H3,(H,23,25)(H,26,27)
InChIKeyNAVZOISWHCGSKA-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.40
Rot. Bonds6

About 3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid

3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid (PubChem CID 1105117) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is 3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
PubChem CID1105117
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC Name3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C21H17ClN2O5S/c1-13-5-7-15(8-6-13)24-30(28,29)17-9-10-19(22)18(12-17)20(25)23-16-4-2-3-14(11-16)21(26)27/h2-12,24H,1H3,(H,23,25)(H,26,27)
InChIKeyNAVZOISWHCGSKA-UHFFFAOYSA-N
XLogP4.40
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid (CID 1105117) is 3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid is Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1.
What is the InChIKey of 3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The InChIKey is NAVZOISWHCGSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-13-5-7-15(8-6-13)24-30(28,29)17-9-10-19(22)18(12-17)20(25)23-16-4-2-3-14(11-16)21(26)27/h2-12,24H,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid has a molecular weight of 444.90 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1105117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).