4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid

C23H25NO5S — CID 4159935

IUPAC4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid
SMILESCC(C)(C)C1CCc2oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc3c2C1
InChIInChI=1S/C23H25NO5S/c1-23(2,3)15-6-10-20-18(12-15)19-13-16(7-11-21(19)29-20)24-30(27,28)17-8-4-14(5-9-17)22(25)26/h4-5,7-9,11,13,15,24H,6,10,12H2,1-3H3,(H,25,26)
InChIKeyDYLVBTQTDUBMIS-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.08
Rot. Bonds4

About 4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid

4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid (PubChem CID 4159935) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid
PubChem CID4159935
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid
SMILESCC(C)(C)C1CCc2oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc3c2C1
InChIInChI=1S/C23H25NO5S/c1-23(2,3)15-6-10-20-18(12-15)19-13-16(7-11-21(19)29-20)24-30(27,28)17-8-4-14(5-9-17)22(25)26/h4-5,7-9,11,13,15,24H,6,10,12H2,1-3H3,(H,25,26)
InChIKeyDYLVBTQTDUBMIS-UHFFFAOYSA-N
XLogP5.08
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid (CID 4159935) is 4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid is CC(C)(C)C1CCc2oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc3c2C1.
What is the InChIKey of 4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid?
The InChIKey is DYLVBTQTDUBMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-23(2,3)15-6-10-20-18(12-15)19-13-16(7-11-21(19)29-20)24-30(27,28)17-8-4-14(5-9-17)22(25)26/h4-5,7-9,11,13,15,24H,6,10,12H2,1-3H3,(H,25,26).
What are the key properties of 4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid?
4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid has a molecular weight of 427.52 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 4159935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).