3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid

C20H20N2O5S — CID 122480707

IUPAC3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H20N2O5S/c23-19(24)14-6-1-7-15(11-14)28(26,27)22-20(25)21-18-16-8-2-4-12(16)10-13-5-3-9-17(13)18/h1,6-7,10-11H,2-5,8-9H2,(H,23,24)(H2,21,22,25)
InChIKeyHQKDWKQOFJFDBY-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.87
Rot. Bonds4

About 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid

3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid (PubChem CID 122480707) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid
PubChem CID122480707
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H20N2O5S/c23-19(24)14-6-1-7-15(11-14)28(26,27)22-20(25)21-18-16-8-2-4-12(16)10-13-5-3-9-17(13)18/h1,6-7,10-11H,2-5,8-9H2,(H,23,24)(H2,21,22,25)
InChIKeyHQKDWKQOFJFDBY-UHFFFAOYSA-N
XLogP2.87
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid?
The IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid (CID 122480707) is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid?
The InChIKey is HQKDWKQOFJFDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c23-19(24)14-6-1-7-15(11-14)28(26,27)22-20(25)21-18-16-8-2-4-12(16)10-13-5-3-9-17(13)18/h1,6-7,10-11H,2-5,8-9H2,(H,23,24)(H2,21,22,25).
What are the key properties of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid?
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid has a molecular weight of 400.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid is sourced from PubChem (CID 122480707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).