2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid

C22H20N2O5S — CID 1014268

IUPAC2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H20N2O5S/c1-24(15-16-7-3-2-4-8-16)30(28,29)18-13-11-17(12-14-18)23-21(25)19-9-5-6-10-20(19)22(26)27/h2-14H,15H2,1H3,(H,23,25)(H,26,27)
InChIKeyYYJVVAWTTNUYHN-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.46
Rot. Bonds7

About 2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid

2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid (PubChem CID 1014268) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid
PubChem CID1014268
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H20N2O5S/c1-24(15-16-7-3-2-4-8-16)30(28,29)18-13-11-17(12-14-18)23-21(25)19-9-5-6-10-20(19)22(26)27/h2-14H,15H2,1H3,(H,23,25)(H,26,27)
InChIKeyYYJVVAWTTNUYHN-UHFFFAOYSA-N
XLogP3.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid (CID 1014268) is 2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid is CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is YYJVVAWTTNUYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-24(15-16-7-3-2-4-8-16)30(28,29)18-13-11-17(12-14-18)23-21(25)19-9-5-6-10-20(19)22(26)27/h2-14H,15H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 424.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 1014268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).