2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid

C22H20N2O5S — CID 1013084

IUPAC2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C22H20N2O5S/c1-14-11-15(2)13-17(12-14)24-30(28,29)18-9-7-16(8-10-18)23-21(25)19-5-3-4-6-20(19)22(26)27/h3-13,24H,1-2H3,(H,23,25)(H,26,27)
InChIKeyPDLDXOHXMAXKON-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.05
Rot. Bonds6

About 2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid

2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid (PubChem CID 1013084) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid
PubChem CID1013084
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C22H20N2O5S/c1-14-11-15(2)13-17(12-14)24-30(28,29)18-9-7-16(8-10-18)23-21(25)19-5-3-4-6-20(19)22(26)27/h3-13,24H,1-2H3,(H,23,25)(H,26,27)
InChIKeyPDLDXOHXMAXKON-UHFFFAOYSA-N
XLogP4.05
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid (CID 1013084) is 2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid is Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1.
What is the InChIKey of 2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is PDLDXOHXMAXKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-14-11-15(2)13-17(12-14)24-30(28,29)18-9-7-16(8-10-18)23-21(25)19-5-3-4-6-20(19)22(26)27/h3-13,24H,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 424.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 1013084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).