4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid

C22H20N2O8S2 — CID 3662602

IUPAC4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20N2O8S2/c1-13-11-14(2)20(34(31,32)24-18-9-5-16(6-10-18)22(27)28)12-19(13)33(29,30)23-17-7-3-15(4-8-17)21(25)26/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)
InChIKeyLVSOPKINKUPOGQ-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.30
Rot. Bonds8

About 4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid

4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid (PubChem CID 3662602) has the molecular formula C22H20N2O8S2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid
PubChem CID3662602
Molecular FormulaC22H20N2O8S2
Molecular Weight504.54 g/mol
Exact Mass504.07
IUPAC Name4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20N2O8S2/c1-13-11-14(2)20(34(31,32)24-18-9-5-16(6-10-18)22(27)28)12-19(13)33(29,30)23-17-7-3-15(4-8-17)21(25)26/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)
InChIKeyLVSOPKINKUPOGQ-UHFFFAOYSA-N
XLogP3.30
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid (CID 3662602) is 4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid is Cc1cc(C)c(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid?
The InChIKey is LVSOPKINKUPOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O8S2/c1-13-11-14(2)20(34(31,32)24-18-9-5-16(6-10-18)22(27)28)12-19(13)33(29,30)23-17-7-3-15(4-8-17)21(25)26/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid?
4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid has a molecular weight of 504.54 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethylphenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 3662602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).