4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid

C27H23NO5S — CID 72735974

IUPAC4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C27H23NO5S/c29-27(30)23-13-17-26(18-14-23)34(31,32)28(19-21-7-3-1-4-8-21)20-22-11-15-25(16-12-22)33-24-9-5-2-6-10-24/h1-18H,19-20H2,(H,29,30)
InChIKeyRGGMLEXNGZXVNZ-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.57
Rot. Bonds9

About 4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid

4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid (PubChem CID 72735974) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid
PubChem CID72735974
Molecular FormulaC27H23NO5S
Molecular Weight473.55 g/mol
Exact Mass473.13
IUPAC Name4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C27H23NO5S/c29-27(30)23-13-17-26(18-14-23)34(31,32)28(19-21-7-3-1-4-8-21)20-22-11-15-25(16-12-22)33-24-9-5-2-6-10-24/h1-18H,19-20H2,(H,29,30)
InChIKeyRGGMLEXNGZXVNZ-UHFFFAOYSA-N
XLogP5.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid (CID 72735974) is 4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid?
The InChIKey is RGGMLEXNGZXVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5S/c29-27(30)23-13-17-26(18-14-23)34(31,32)28(19-21-7-3-1-4-8-21)20-22-11-15-25(16-12-22)33-24-9-5-2-6-10-24/h1-18H,19-20H2,(H,29,30).
What are the key properties of 4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid?
4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid has a molecular weight of 473.55 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 72735974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).